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Z136750690 structure
Z136750690 structure

Z136750690

Iupac Name:benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;hydrochloride
CAS No.: 91574-91-3
Molecular Weight:1580.931
Modify Date.: 2022-03-15 05:23
1. Names and Identifiers
1.1 Name
Z136750690
1.2 Synonyms

4-ethyl-n-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]benzamide MCULE-7815835298 MOLPORT-020-102-012

1.3 CAS No.
91574-91-3
1.4 CID
163598
1.5 Molecular Formula
C17H27N3O (isomer)
1.6 Inchi
InChI=1S/C42H70O35.C23H27N3O4.ClH/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h8-63H,1-7H2;1-9,16,18H,10-15H2,(H4,24,25,26);1H/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;;/m1../s1
1.7 InChkey
GXDHQWGMXDZDKO-QEJSXMIFSA-N
1.8 Canonical Smiles
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O.Cl
1.9 Isomers Smiles
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O.Cl
2. Properties
3.1 Precise Quality
1579.55000
3.1 PSA
671.05000
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 1580.931g/mol
  • Molecular Formula: C17H27N3O
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 1579.5465980
  • Monoisotopic Mass: 1579.5465980
  • Complexity: 2070
  • Rotatable Bond Count: 16
  • Hydrogen Bond Donor Count: 24
  • Hydrogen Bond Acceptor Count: 40
  • Topological Polar Surface Area: 671
  • Heavy Atom Count: 108
  • Defined Atom Stereocenter Count: 35
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
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