2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate

C25H48N2O3 — CID 6436555

IUPAC2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30)/b12-11-
InChIKeyZKWJQNCOTNUNMF-QXMHVHEDSA-N
MW424.67 g/mol
LogP4.36
Rot. Bonds21

About 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate

2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate (PubChem CID 6436555) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate
PubChem CID6436555
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Name2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30)/b12-11-
InChIKeyZKWJQNCOTNUNMF-QXMHVHEDSA-N
XLogP4.36
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate (CID 6436555) is 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate?
The InChIKey is ZKWJQNCOTNUNMF-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30)/b12-11-.
What are the key properties of 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate?
2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate has a molecular weight of 424.67 g/mol, XLogP of 4.36, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate is sourced from PubChem (CID 6436555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).