[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium

C21H42NO4+ — CID 156961025

IUPAC[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium
SMILESCCCC(C)CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H41NO4/c1-6-13-18(2)14-11-9-7-8-10-12-15-21(25)26-19(16-20(23)24)17-22(3,4)5/h18-19H,6-17H2,1-5H3/p+1
InChIKeyCAEZAYQKBZMPRU-UHFFFAOYSA-O
MW372.57 g/mol
LogP4.64
Rot. Bonds16

About [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium (PubChem CID 156961025) has the molecular formula C21H42NO4+ and a molecular weight of 372.57 g/mol. Its IUPAC name is [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium
PubChem CID156961025
Molecular FormulaC21H42NO4+
Molecular Weight372.57 g/mol
Exact Mass372.31
IUPAC Name[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium
SMILESCCCC(C)CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H41NO4/c1-6-13-18(2)14-11-9-7-8-10-12-15-21(25)26-19(16-20(23)24)17-22(3,4)5/h18-19H,6-17H2,1-5H3/p+1
InChIKeyCAEZAYQKBZMPRU-UHFFFAOYSA-O
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-(17-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961189
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(7-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961195
[3-carboxy-2-(11-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961011
[3-carboxy-2-(22-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961353
[3-carboxy-2-(4-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961363
[3-carboxy-2-(4-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961203
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
CID 156961039

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium (CID 156961025) is [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium is CCCC(C)CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium?
The InChIKey is CAEZAYQKBZMPRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H41NO4/c1-6-13-18(2)14-11-9-7-8-10-12-15-21(25)26-19(16-20(23)24)17-22(3,4)5/h18-19H,6-17H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium has a molecular weight of 372.57 g/mol, XLogP of 4.64, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156961025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).