hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium

C32H64NO2+ — CID 21344247

IUPAChexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium
SMILESC=CC(=O)OCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C32H64NO2/c1-5-7-8-9-10-11-12-13-14-15-17-20-23-26-29-33(3,4)30-27-24-21-18-16-19-22-25-28-31-35-32(34)6-2/h6H,2,5,7-31H2,1,3-4H3/q+1
InChIKeyHTCCGXGBVZPWIJ-UHFFFAOYSA-N
MW494.87 g/mol
LogP9.78
Rot. Bonds28

About hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium

hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium (PubChem CID 21344247) has the molecular formula C32H64NO2+ and a molecular weight of 494.87 g/mol. Its IUPAC name is hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium
PubChem CID21344247
Molecular FormulaC32H64NO2+
Molecular Weight494.87 g/mol
Exact Mass494.49
IUPAC Namehexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium
SMILESC=CC(=O)OCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C32H64NO2/c1-5-7-8-9-10-11-12-13-14-15-17-20-23-26-29-33(3,4)30-27-24-21-18-16-19-22-25-28-31-35-32(34)6-2/h6H,2,5,7-31H2,1,3-4H3/q+1
InChIKeyHTCCGXGBVZPWIJ-UHFFFAOYSA-N
XLogP9.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium?
The IUPAC name of hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium (CID 21344247) is hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium.
What is the SMILES notation for hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium?
The canonical SMILES for hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium is C=CC(=O)OCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium?
The InChIKey is HTCCGXGBVZPWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64NO2/c1-5-7-8-9-10-11-12-13-14-15-17-20-23-26-29-33(3,4)30-27-24-21-18-16-19-22-25-28-31-35-32(34)6-2/h6H,2,5,7-31H2,1,3-4H3/q+1.
What are the key properties of hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium?
hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium has a molecular weight of 494.87 g/mol, XLogP of 9.78, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium is sourced from PubChem (CID 21344247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).