[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium

C26H51N2O3+ — CID 54201231

IUPAC[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H50N2O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-23(7-2)25(26(30)31)28(3,4)5/h14-15,23,25H,6-13,16-22H2,1-5H3,(H-,27,29,30,31)/p+1
InChIKeyPPJYQWLXWLRDDY-UHFFFAOYSA-O
MW439.71 g/mol
LogP6.08
Rot. Bonds20

About [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium

[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium (PubChem CID 54201231) has the molecular formula C26H51N2O3+ and a molecular weight of 439.71 g/mol. Its IUPAC name is [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium
PubChem CID54201231
Molecular FormulaC26H51N2O3+
Molecular Weight439.71 g/mol
Exact Mass439.39
IUPAC Name[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H50N2O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-23(7-2)25(26(30)31)28(3,4)5/h14-15,23,25H,6-13,16-22H2,1-5H3,(H-,27,29,30,31)/p+1
InChIKeyPPJYQWLXWLRDDY-UHFFFAOYSA-O
XLogP6.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium
CID 87357212
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]hexadec-7-enamide
CID 122518187
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]nonadec-10-enamide
CID 173063108
N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide
CID 134729344
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide
CID 138165874
(Z)-N-(1,3-dihydroxytetratriacontan-2-yl)henicos-11-enamide
CID 164509350

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium?
The IUPAC name of [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium (CID 54201231) is [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium is CCCCCCCCC=CCCCCCCCC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium?
The InChIKey is PPJYQWLXWLRDDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H50N2O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-23(7-2)25(26(30)31)28(3,4)5/h14-15,23,25H,6-13,16-22H2,1-5H3,(H-,27,29,30,31)/p+1.
What are the key properties of [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium?
[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium has a molecular weight of 439.71 g/mol, XLogP of 6.08, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium is sourced from PubChem (CID 54201231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).