[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium

C30H60NO4+ — CID 156961255

IUPAC[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C30H59NO4/c1-27(2)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-30(34)35-28(25-29(32)33)26-31(3,4)5/h27-28H,6-26H2,1-5H3/p+1
InChIKeyPWNJHEMPMIBWIN-UHFFFAOYSA-O
MW498.81 g/mol
LogP8.15
Rot. Bonds25

About [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium (PubChem CID 156961255) has the molecular formula C30H60NO4+ and a molecular weight of 498.81 g/mol. Its IUPAC name is [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
PubChem CID156961255
Molecular FormulaC30H60NO4+
Molecular Weight498.81 g/mol
Exact Mass498.45
IUPAC Name[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C30H59NO4/c1-27(2)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-30(34)35-28(25-29(32)33)26-31(3,4)5/h27-28H,6-26H2,1-5H3/p+1
InChIKeyPWNJHEMPMIBWIN-UHFFFAOYSA-O
XLogP8.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 58.15
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-(8-methylnonanoyloxy)propyl]-trimethylazanium
CID 156960940
[3-carboxy-2-(11-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961011
[3-carboxy-2-(22-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961353
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(17-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961189
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961025
[3-carboxy-2-(7-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961195

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium (CID 156961255) is [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium is CC(C)CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium?
The InChIKey is PWNJHEMPMIBWIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H59NO4/c1-27(2)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-30(34)35-28(25-29(32)33)26-31(3,4)5/h27-28H,6-26H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium has a molecular weight of 498.81 g/mol, XLogP of 8.15, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156961255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).