N,N,4,8,12-pentamethyltridecan-1-amine oxide

C18H39NO — CID 58133406

IUPACN,N,4,8,12-pentamethyltridecan-1-amine oxide
SMILESCC(C)CCCC(C)CCCC(C)CCC[N+](C)(C)[O-]
InChIInChI=1S/C18H39NO/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5,6)20/h16-18H,7-15H2,1-6H3
InChIKeyXSIXEXBXKRJNFV-UHFFFAOYSA-N
MW285.52 g/mol
LogP5.61
Rot. Bonds12

About N,N,4,8,12-pentamethyltridecan-1-amine oxide

N,N,4,8,12-pentamethyltridecan-1-amine oxide (PubChem CID 58133406) has the molecular formula C18H39NO and a molecular weight of 285.52 g/mol. Its IUPAC name is N,N,4,8,12-pentamethyltridecan-1-amine oxide.

Molecular Properties

Compound NameN,N,4,8,12-pentamethyltridecan-1-amine oxide
PubChem CID58133406
Molecular FormulaC18H39NO
Molecular Weight285.52 g/mol
Exact Mass285.30
IUPAC NameN,N,4,8,12-pentamethyltridecan-1-amine oxide
SMILESCC(C)CCCC(C)CCCC(C)CCC[N+](C)(C)[O-]
InChIInChI=1S/C18H39NO/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5,6)20/h16-18H,7-15H2,1-6H3
InChIKeyXSIXEXBXKRJNFV-UHFFFAOYSA-N
XLogP5.61
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N,16-trimethylheptadecan-1-amine oxide
CID 23129549
(2S,6S)-6,10-dimethylundecan-2-ol
CID 92938997
2,5,9,13-tetramethyltetradecane
CID 58292409
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
N,N,6-trimethylundec-9-en-1-amine oxide
CID 54461411
trimethyl(4-methylpentyl)azanium chloride
CID 86159928
2,6,10,14,18,22,26-heptamethyloctacosane
CID 6428605
methane;N,N,3-trimethylpentan-1-amine oxide
CID 157348298
2,6,10,15,19-pentamethylhenicosane
CID 6428617
(3R)-3,7-dimethyloctan-1-amine
CID 92974894
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453

Frequently Asked Questions

What is the IUPAC name of N,N,4,8,12-pentamethyltridecan-1-amine oxide?
The IUPAC name of N,N,4,8,12-pentamethyltridecan-1-amine oxide (CID 58133406) is N,N,4,8,12-pentamethyltridecan-1-amine oxide.
What is the SMILES notation for N,N,4,8,12-pentamethyltridecan-1-amine oxide?
The canonical SMILES for N,N,4,8,12-pentamethyltridecan-1-amine oxide is CC(C)CCCC(C)CCCC(C)CCC[N+](C)(C)[O-].
What is the InChIKey of N,N,4,8,12-pentamethyltridecan-1-amine oxide?
The InChIKey is XSIXEXBXKRJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5,6)20/h16-18H,7-15H2,1-6H3.
What are the key properties of N,N,4,8,12-pentamethyltridecan-1-amine oxide?
N,N,4,8,12-pentamethyltridecan-1-amine oxide has a molecular weight of 285.52 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4,8,12-pentamethyltridecan-1-amine oxide is sourced from PubChem (CID 58133406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).