4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate

C40H77NO4 — CID 88682241

IUPAC4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C40H77NO4/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-35-40(44)45-38(37-41(3,4)36-32-34-39(42)43)33-30-28-26-24-22-18-16-14-12-10-8-6-2/h19-20,38H,5-18,21-37H2,1-4H3/b20-19-
InChIKeyDELRTMRNBAMLEE-VXPUYCOJSA-N
MW636.06 g/mol
LogP10.63
Rot. Bonds35

About 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate

4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate (PubChem CID 88682241) has the molecular formula C40H77NO4 and a molecular weight of 636.06 g/mol. Its IUPAC name is 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
PubChem CID88682241
Molecular FormulaC40H77NO4
Molecular Weight636.06 g/mol
Exact Mass635.59
IUPAC Name4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C40H77NO4/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-35-40(44)45-38(37-41(3,4)36-32-34-39(42)43)33-30-28-26-24-22-18-16-14-12-10-8-6-2/h19-20,38H,5-18,21-37H2,1-4H3/b20-19-
InChIKeyDELRTMRNBAMLEE-VXPUYCOJSA-N
XLogP10.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.06
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
CID 88681914
4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
CID 88682002
6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
CID 88681860
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
13-hexadecanoyloxyoctadecanoate
CID 86290203
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate
CID 88682350
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate (CID 88682241) is 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)C[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate?
The InChIKey is DELRTMRNBAMLEE-VXPUYCOJSA-N. The full InChI is InChI=1S/C40H77NO4/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-35-40(44)45-38(37-41(3,4)36-32-34-39(42)43)33-30-28-26-24-22-18-16-14-12-10-8-6-2/h19-20,38H,5-18,21-37H2,1-4H3/b20-19-.
What are the key properties of 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate?
4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate has a molecular weight of 636.06 g/mol, XLogP of 10.63, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate is sourced from PubChem (CID 88682241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).