[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate

C46H92NO6P — CID 87150903

IUPAC[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(OP(=O)([O-])OC(CC)C[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C46H92NO6P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(45(49)43-48,53-54(50,51)52-44(9-3)42-47(4,5)6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,44-45,48-49H,7-21,26-43H2,1-6H3/b24-22-,25-23-/t44?,45-/m0/s1
InChIKeySBNPGAJBCMVELD-IAFGPHJNSA-N
MW786.22 g/mol
LogP12.92
Rot. Bonds41

About [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate

[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate (PubChem CID 87150903) has the molecular formula C46H92NO6P and a molecular weight of 786.22 g/mol. Its IUPAC name is [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate.

Molecular Properties

Compound Name[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate
PubChem CID87150903
Molecular FormulaC46H92NO6P
Molecular Weight786.22 g/mol
Exact Mass785.67
IUPAC Name[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(OP(=O)([O-])OC(CC)C[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C46H92NO6P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(45(49)43-48,53-54(50,51)52-44(9-3)42-47(4,5)6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,44-45,48-49H,7-21,26-43H2,1-6H3/b24-22-,25-23-/t44?,45-/m0/s1
InChIKeySBNPGAJBCMVELD-IAFGPHJNSA-N
XLogP12.92
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.22
LogP ≤ 512.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate?
The IUPAC name of [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate (CID 87150903) is [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate.
What is the SMILES notation for [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate?
The canonical SMILES for [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(OP(=O)([O-])OC(CC)C[N+](C)(C)C)[C@@H](O)CO.
What is the InChIKey of [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate?
The InChIKey is SBNPGAJBCMVELD-IAFGPHJNSA-N. The full InChI is InChI=1S/C46H92NO6P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(45(49)43-48,53-54(50,51)52-44(9-3)42-47(4,5)6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,44-45,48-49H,7-21,26-43H2,1-6H3/b24-22-,25-23-/t44?,45-/m0/s1.
What are the key properties of [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate?
[(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate has a molecular weight of 786.22 g/mol, XLogP of 12.92, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,28Z)-19-[(1S)-1,2-dihydroxyethyl]heptatriaconta-9,28-dien-19-yl] 1-(trimethylazaniumyl)butan-2-yl phosphate is sourced from PubChem (CID 87150903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).