hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium

C29H62N4O3+2 — CID 163969534

IUPAChydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCCCCCC/C=C/CCCCCCCC(O)NCCC[N+](C)(C)O
InChIInChI=1S/C29H61N4O3/c1-32(2,3)26-20-24-30-28(34)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-29(35)31-25-21-27-33(4,5)36/h6-7,29,31,35-36H,8-27H2,1-5H3/q+1/p+1/b7-6+
InChIKeyKTLWZEDHBQMKAU-VOTSOKGWSA-O
MW514.84 g/mol
LogP4.98
Rot. Bonds25

About hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium

hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium (PubChem CID 163969534) has the molecular formula C29H62N4O3+2 and a molecular weight of 514.84 g/mol. Its IUPAC name is hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namehydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium
PubChem CID163969534
Molecular FormulaC29H62N4O3+2
Molecular Weight514.84 g/mol
Exact Mass514.48
IUPAC Namehydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCCCCCC/C=C/CCCCCCCC(O)NCCC[N+](C)(C)O
InChIInChI=1S/C29H61N4O3/c1-32(2,3)26-20-24-30-28(34)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-29(35)31-25-21-27-33(4,5)36/h6-7,29,31,35-36H,8-27H2,1-5H3/q+1/p+1/b7-6+
InChIKeyKTLWZEDHBQMKAU-VOTSOKGWSA-O
XLogP4.98
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.84
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium with MolForge

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Related Compounds

trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium
CID 140615701
3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
CID 170027520
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
(Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid
CID 129016883
hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium
CID 140615714
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549

Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium?
The IUPAC name of hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium (CID 163969534) is hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium?
The canonical SMILES for hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium is C[N+](C)(C)CCCNC(=O)CCCCCCC/C=C/CCCCCCCC(O)NCCC[N+](C)(C)O.
What is the InChIKey of hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium?
The InChIKey is KTLWZEDHBQMKAU-VOTSOKGWSA-O. The full InChI is InChI=1S/C29H61N4O3/c1-32(2,3)26-20-24-30-28(34)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-29(35)31-25-21-27-33(4,5)36/h6-7,29,31,35-36H,8-27H2,1-5H3/q+1/p+1/b7-6+.
What are the key properties of hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium?
hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium has a molecular weight of 514.84 g/mol, XLogP of 4.98, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 163969534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).