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3,5,8-Trioxa-4-phosphahentriaconta-18,20-diyn-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, (7R)- structure
3,5,8-Trioxa-4-phosphahentriaconta-18,20-diyn-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, (7R)- structure

3,5,8-Trioxa-4-phosphahentriaconta-18,20-diyn-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, (7R)-

Iupac Name:3-(1H-benzimidazol-2-yl)-3-hydroxypropanoic acid
CAS No.:99072-13-6
Molecular Weight:206.201
1. Names and Identifiers
1.1 Name
3,5,8-Trioxa-4-phosphahentriaconta-18,20-diyn-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, (7R)-
1.2 Synonyms

[(2R)-3-hexadecanoyloxy-2-tricosa-10,12-diynoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 16:0-23:2 DIYNE PC 1-PALMITOYL-2-(10,12-TRICOSADIYNOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE

1.3 CAS No.
99072-13-6
1.4 CID
3123350
1.5 Molecular Formula
C9H10CLNO (isomer)
1.6 Inchi
InChI=1S/C10H10N2O3/c13-8(5-9(14)15)10-11-6-3-1-2-4-7(6)12-10/h1-4,8,13H,5H2,(H,11,12)(H,14,15)
1.7 InChkey
JXNVLFRNSKOUIE-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)NC(=N2)C(CC(=O)O)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)NC(=N2)C(CC(=O)O)O
2. 3D Conformer
3. Properties
3.1 Density
1.610±0.06 g/cm3(Predicted)
4. Safety and Handling
4.1 HazardClass
IRRITANT
5. Computational chemical data
  • Molecular Weight:206.201g/mol
  • Molecular Formula:C9H10CLNO
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.4
  • Exact Mass:206.069
  • Monoisotopic Mass:206.069
  • Complexity:247
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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3-(1H-BENZIMIDAZOL-2-YL)-3-HYDROXYPROPANOIC ACID
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3-(1H-BENZIMIDAZOL-2-YL)-3-HYDROXYPROPANOIC ACID
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3-(1H-BENZIMIDAZOL-2-YL)-3-HYDROXYPROPANOIC ACID
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3-(1H-BENZIMIDAZOL-2-YL)-3-HYDROXYPROPANOIC ACID
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3-(1H-BENZIMIDAZOL-2-YL)-3-HYDROXYPROPANOIC ACID
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