(1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium

C44H85N2O6+ — CID 91464634

IUPAC(1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NC(CC)OC(=O)[N+](C)(C)C(CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C44H84N2O6/c1-7-9-10-29-34-39(47)35-30-25-21-18-19-23-27-32-37-41(48)45-42(8-2)52-44(51)46(5,6)40(43(49)50)36-31-26-22-17-15-13-11-12-14-16-20-24-28-33-38(3)4/h25,30,38-40,42,47H,7-24,26-29,31-37H2,1-6H3,(H-,45,48,49,50)/p+1/t39-,40?,42?/m1/s1
InChIKeyIEWPBWFXCGSPAC-QGZLTGQMSA-O
MW738.17 g/mol
LogP12.02
Rot. Bonds36

About (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium

(1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium (PubChem CID 91464634) has the molecular formula C44H85N2O6+ and a molecular weight of 738.17 g/mol. Its IUPAC name is (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium.

Molecular Properties

Compound Name(1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium
PubChem CID91464634
Molecular FormulaC44H85N2O6+
Molecular Weight738.17 g/mol
Exact Mass737.64
IUPAC Name(1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NC(CC)OC(=O)[N+](C)(C)C(CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C44H84N2O6/c1-7-9-10-29-34-39(47)35-30-25-21-18-19-23-27-32-37-41(48)45-42(8-2)52-44(51)46(5,6)40(43(49)50)36-31-26-22-17-15-13-11-12-14-16-20-24-28-33-38(3)4/h25,30,38-40,42,47H,7-24,26-29,31-37H2,1-6H3,(H-,45,48,49,50)/p+1/t39-,40?,42?/m1/s1
InChIKeyIEWPBWFXCGSPAC-QGZLTGQMSA-O
XLogP12.02
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.17
LogP ≤ 512.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium with MolForge

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Related Compounds

[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium
CID 123180158
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 14728425
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
CID 57346745
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553035

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium?
The IUPAC name of (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium (CID 91464634) is (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium.
What is the SMILES notation for (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium?
The canonical SMILES for (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NC(CC)OC(=O)[N+](C)(C)C(CCCCCCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium?
The InChIKey is IEWPBWFXCGSPAC-QGZLTGQMSA-O. The full InChI is InChI=1S/C44H84N2O6/c1-7-9-10-29-34-39(47)35-30-25-21-18-19-23-27-32-37-41(48)45-42(8-2)52-44(51)46(5,6)40(43(49)50)36-31-26-22-17-15-13-11-12-14-16-20-24-28-33-38(3)4/h25,30,38-40,42,47H,7-24,26-29,31-37H2,1-6H3,(H-,45,48,49,50)/p+1/t39-,40?,42?/m1/s1.
What are the key properties of (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium?
(1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium has a molecular weight of 738.17 g/mol, XLogP of 12.02, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-17-methyloctadecyl)-[1-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propoxycarbonyl]-dimethylazanium is sourced from PubChem (CID 91464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).