carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium

C29H57N2O3+ — CID 76962056

IUPACcarboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C29H56N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(32)30-25-23-26-31(2,3)27-29(33)34/h11-12H,4-10,13-27H2,1-3H3,(H-,30,32,33,34)/p+1/b12-11-
InChIKeyGEGGDDNVHQPTCS-QXMHVHEDSA-O
MW481.79 g/mol
LogP7.25
Rot. Bonds25

About carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium

carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium (PubChem CID 76962056) has the molecular formula C29H57N2O3+ and a molecular weight of 481.79 g/mol. Its IUPAC name is carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium
PubChem CID76962056
Molecular FormulaC29H57N2O3+
Molecular Weight481.79 g/mol
Exact Mass481.44
IUPAC Namecarboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C29H56N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(32)30-25-23-26-31(2,3)27-29(33)34/h11-12H,4-10,13-27H2,1-3H3,(H-,30,32,33,34)/p+1/b12-11-
InChIKeyGEGGDDNVHQPTCS-QXMHVHEDSA-O
XLogP7.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.79
LogP ≤ 57.25
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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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium (CID 76962056) is carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium?
The InChIKey is GEGGDDNVHQPTCS-QXMHVHEDSA-O. The full InChI is InChI=1S/C29H56N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(32)30-25-23-26-31(2,3)27-29(33)34/h11-12H,4-10,13-27H2,1-3H3,(H-,30,32,33,34)/p+1/b12-11-.
What are the key properties of carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium?
carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium has a molecular weight of 481.79 g/mol, XLogP of 7.25, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 76962056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).