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

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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

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4. Computational chemical data

Molecular Weight: 1580.931g/mol
Molecular Formula: C_₁₇H_₂₇N_₃O
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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