2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate

C29H56N2O3 — CID 76962055

IUPAC2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
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)/b12-11-
InChIKeyGEGGDDNVHQPTCS-QXMHVHEDSA-N
MW480.78 g/mol
LogP5.92
Rot. Bonds25

About 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate

2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate (PubChem CID 76962055) has the molecular formula C29H56N2O3 and a molecular weight of 480.78 g/mol. Its IUPAC name is 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
PubChem CID76962055
Molecular FormulaC29H56N2O3
Molecular Weight480.78 g/mol
Exact Mass480.43
IUPAC Name2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
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)/b12-11-
InChIKeyGEGGDDNVHQPTCS-QXMHVHEDSA-N
XLogP5.92
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate with MolForge

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Related Compounds

carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
CID 53340482
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate
CID 91094979
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-tetradecyloctadec-9-enamide
CID 90860718

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate (CID 76962055) is 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate?
The InChIKey is GEGGDDNVHQPTCS-QXMHVHEDSA-N. 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)/b12-11-.
What are the key properties of 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate?
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate has a molecular weight of 480.78 g/mol, XLogP of 5.92, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 76962055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).