[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium

C28H56NO4+ — CID 156961201

IUPAC[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C28H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(2)22-28(32)33-26(23-27(30)31)24-29(3,4)5/h25-26H,6-24H2,1-5H3/p+1
InChIKeyBTFCGZYZRCQYMM-UHFFFAOYSA-O
MW470.76 g/mol
LogP7.37
Rot. Bonds23

About [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium (PubChem CID 156961201) has the molecular formula C28H56NO4+ and a molecular weight of 470.76 g/mol. Its IUPAC name is [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
PubChem CID156961201
Molecular FormulaC28H56NO4+
Molecular Weight470.76 g/mol
Exact Mass470.42
IUPAC Name[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C28H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(2)22-28(32)33-26(23-27(30)31)24-29(3,4)5/h25-26H,6-24H2,1-5H3/p+1
InChIKeyBTFCGZYZRCQYMM-UHFFFAOYSA-O
XLogP7.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.76
LogP ≤ 57.37
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-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(4-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961363
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
CID 156961039
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(4-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961203
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(7-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961195
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium
CID 156962021

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium (CID 156961201) is [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium is CCCCCCCCCCCCCCCCCC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium?
The InChIKey is BTFCGZYZRCQYMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(2)22-28(32)33-26(23-27(30)31)24-29(3,4)5/h25-26H,6-24H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium has a molecular weight of 470.76 g/mol, XLogP of 7.37, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156961201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).