[(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H63N6O9P — CID 45480636

IUPAC[(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+]([O-])O)c2nonc12
InChIInChI=1S/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1
InChIKeyFVZFCJBDAOCTMS-PERJAUJZSA-N
MW742.90 g/mol
LogP4.91
Rot. Bonds30

About [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 45480636) has the molecular formula C35H63N6O9P and a molecular weight of 742.90 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID45480636
Molecular FormulaC35H63N6O9P
Molecular Weight742.90 g/mol
Exact Mass742.44
IUPAC Name[(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+]([O-])O)c2nonc12
InChIInChI=1S/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1
InChIKeyFVZFCJBDAOCTMS-PERJAUJZSA-N
XLogP4.91
TPSA206.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 45480636) is [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+]([O-])O)c2nonc12.
What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FVZFCJBDAOCTMS-PERJAUJZSA-N. The full InChI is InChI=1S/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1.
What are the key properties of [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 742.90 g/mol, XLogP of 4.91, 30 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 45480636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).