N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide

C36H75NO — CID 87920993

IUPACN-hexadecyl-N,2-dimethyloctadecan-2-amine oxide
SMILESCCCCCCCCCCCCCCCCC(C)(C)[N+](C)([O-])CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(3,4)37(5,38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-35H2,1-5H3
InChIKeySBFLVGKEJXPCBV-UHFFFAOYSA-N
MW538.00 g/mol
LogP13.06
Rot. Bonds31

About N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide

N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide (PubChem CID 87920993) has the molecular formula C36H75NO and a molecular weight of 538.00 g/mol. Its IUPAC name is N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide.

Molecular Properties

Compound NameN-hexadecyl-N,2-dimethyloctadecan-2-amine oxide
PubChem CID87920993
Molecular FormulaC36H75NO
Molecular Weight538.00 g/mol
Exact Mass537.58
IUPAC NameN-hexadecyl-N,2-dimethyloctadecan-2-amine oxide
SMILESCCCCCCCCCCCCCCCCC(C)(C)[N+](C)([O-])CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(3,4)37(5,38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-35H2,1-5H3
InChIKeySBFLVGKEJXPCBV-UHFFFAOYSA-N
XLogP13.06
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 513.06
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-hexadecyl-N,2-dimethyloctadecan-2-amine oxide?
The IUPAC name of N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide (CID 87920993) is N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide.
What is the SMILES notation for N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide?
The canonical SMILES for N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide is CCCCCCCCCCCCCCCCC(C)(C)[N+](C)([O-])CCCCCCCCCCCCCCCC.
What is the InChIKey of N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide?
The InChIKey is SBFLVGKEJXPCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(3,4)37(5,38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-35H2,1-5H3.
What are the key properties of N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide?
N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide has a molecular weight of 538.00 g/mol, XLogP of 13.06, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-N,2-dimethyloctadecan-2-amine oxide is sourced from PubChem (CID 87920993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).