[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate

C29H58N2O3 — CID 87930887

IUPAC[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[N+](C)(C)CCC
InChIInChI=1S/C27H54N2O.C2H4O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)28-29(3,4)26-6-2;1-2(3)4/h13-14H,5-12,15-26H2,1-4H3;1H3,(H,3,4)/b14-13-;
InChIKeyNUXOKZDNVPIKIT-HPWRNOGASA-N
MW482.79 g/mol
LogP6.86
Rot. Bonds22

About [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate

[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate (PubChem CID 87930887) has the molecular formula C29H58N2O3 and a molecular weight of 482.79 g/mol. Its IUPAC name is [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate.

Molecular Properties

Compound Name[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate
PubChem CID87930887
Molecular FormulaC29H58N2O3
Molecular Weight482.79 g/mol
Exact Mass482.44
IUPAC Name[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[N+](C)(C)CCC
InChIInChI=1S/C27H54N2O.C2H4O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)28-29(3,4)26-6-2;1-2(3)4/h13-14H,5-12,15-26H2,1-4H3;1H3,(H,3,4)/b14-13-;
InChIKeyNUXOKZDNVPIKIT-HPWRNOGASA-N
XLogP6.86
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 56.86
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[[(Z)-octadec-9-enoyl]amino]-propylazanium
CID 87094383
(dodecanoylamino)-dimethyl-propylazanium chloride
CID 175462059
2-hydroxyethyl-dimethyl-(octanoylamino)azanium
CID 15496013
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
CID 118385659
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
tris(octadec-9-enoate);thulium(3+)
CID 173065522

Frequently Asked Questions

What is the IUPAC name of [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate?
The IUPAC name of [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate (CID 87930887) is [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate.
What is the SMILES notation for [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate?
The canonical SMILES for [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate is CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[N+](C)(C)CCC.
What is the InChIKey of [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate?
The InChIKey is NUXOKZDNVPIKIT-HPWRNOGASA-N. The full InChI is InChI=1S/C27H54N2O.C2H4O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)28-29(3,4)26-6-2;1-2(3)4/h13-14H,5-12,15-26H2,1-4H3;1H3,(H,3,4)/b14-13-;.
What are the key properties of [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate?
[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate has a molecular weight of 482.79 g/mol, XLogP of 6.86, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate is sourced from PubChem (CID 87930887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).