N-heptadecyl-N-methylcyclohexanamine oxide

C24H49NO — CID 122613241

IUPACN-heptadecyl-N-methylcyclohexanamine oxide
SMILESCCCCCCCCCCCCCCCCC[N+](C)([O-])C1CCCCC1
InChIInChI=1S/C24H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(2,26)24-21-18-17-19-22-24/h24H,3-23H2,1-2H3
InChIKeyVCOXMAQALYRTQB-UHFFFAOYSA-N
MW367.66 g/mol
LogP8.13
Rot. Bonds17

About N-heptadecyl-N-methylcyclohexanamine oxide

N-heptadecyl-N-methylcyclohexanamine oxide (PubChem CID 122613241) has the molecular formula C24H49NO and a molecular weight of 367.66 g/mol. Its IUPAC name is N-heptadecyl-N-methylcyclohexanamine oxide.

Molecular Properties

Compound NameN-heptadecyl-N-methylcyclohexanamine oxide
PubChem CID122613241
Molecular FormulaC24H49NO
Molecular Weight367.66 g/mol
Exact Mass367.38
IUPAC NameN-heptadecyl-N-methylcyclohexanamine oxide
SMILESCCCCCCCCCCCCCCCCC[N+](C)([O-])C1CCCCC1
InChIInChI=1S/C24H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(2,26)24-21-18-17-19-22-24/h24H,3-23H2,1-2H3
InChIKeyVCOXMAQALYRTQB-UHFFFAOYSA-N
XLogP8.13
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.66
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-heptadecyl-N-methylcyclohexanamine oxide?
The IUPAC name of N-heptadecyl-N-methylcyclohexanamine oxide (CID 122613241) is N-heptadecyl-N-methylcyclohexanamine oxide.
What is the SMILES notation for N-heptadecyl-N-methylcyclohexanamine oxide?
The canonical SMILES for N-heptadecyl-N-methylcyclohexanamine oxide is CCCCCCCCCCCCCCCCC[N+](C)([O-])C1CCCCC1.
What is the InChIKey of N-heptadecyl-N-methylcyclohexanamine oxide?
The InChIKey is VCOXMAQALYRTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(2,26)24-21-18-17-19-22-24/h24H,3-23H2,1-2H3.
What are the key properties of N-heptadecyl-N-methylcyclohexanamine oxide?
N-heptadecyl-N-methylcyclohexanamine oxide has a molecular weight of 367.66 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptadecyl-N-methylcyclohexanamine oxide is sourced from PubChem (CID 122613241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).