[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium

C23H45N2O4+ — CID 123180158

IUPAC[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H44N2O4/c1-5-6-7-14-17-20(26)18-15-12-10-8-9-11-13-16-19-21(27)24-22(23(28)29)25(2,3)4/h12,15,20,22,26H,5-11,13-14,16-19H2,1-4H3,(H-,24,27,28,29)/p+1/t20-,22?/m1/s1
InChIKeyBIULBBUTYQPIEH-PSDZMVHGSA-O
MW413.62 g/mol
LogP4.23
Rot. Bonds18

About [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium

[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium (PubChem CID 123180158) has the molecular formula C23H45N2O4+ and a molecular weight of 413.62 g/mol. Its IUPAC name is [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium.

Molecular Properties

Compound Name[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium
PubChem CID123180158
Molecular FormulaC23H45N2O4+
Molecular Weight413.62 g/mol
Exact Mass413.34
IUPAC Name[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H44N2O4/c1-5-6-7-14-17-20(26)18-15-12-10-8-9-11-13-16-19-21(27)24-22(23(28)29)25(2,3)4/h12,15,20,22,26H,5-11,13-14,16-19H2,1-4H3,(H-,24,27,28,29)/p+1/t20-,22?/m1/s1
InChIKeyBIULBBUTYQPIEH-PSDZMVHGSA-O
XLogP4.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 14728425
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385

Frequently Asked Questions

What is the IUPAC name of [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium?
The IUPAC name of [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium (CID 123180158) is [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium.
What is the SMILES notation for [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium?
The canonical SMILES for [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium?
The InChIKey is BIULBBUTYQPIEH-PSDZMVHGSA-O. The full InChI is InChI=1S/C23H44N2O4/c1-5-6-7-14-17-20(26)18-15-12-10-8-9-11-13-16-19-21(27)24-22(23(28)29)25(2,3)4/h12,15,20,22,26H,5-11,13-14,16-19H2,1-4H3,(H-,24,27,28,29)/p+1/t20-,22?/m1/s1.
What are the key properties of [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium?
[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium has a molecular weight of 413.62 g/mol, XLogP of 4.23, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium is sourced from PubChem (CID 123180158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).