N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine

C23H41N2O+ — CID 137176364

IUPACN-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(C(C)=NO)cc1
InChIInChI=1S/C23H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-23(18-21-25)22(2)24-26/h17-18,20-21H,3-16,19H2,1-2H3/p+1
InChIKeyMDZJBWJAKHQMEK-UHFFFAOYSA-O
MW361.59 g/mol
LogP6.65
Rot. Bonds16

About N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine

N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine (PubChem CID 137176364) has the molecular formula C23H41N2O+ and a molecular weight of 361.59 g/mol. Its IUPAC name is N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine
PubChem CID137176364
Molecular FormulaC23H41N2O+
Molecular Weight361.59 g/mol
Exact Mass361.32
IUPAC NameN-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(C(C)=NO)cc1
InChIInChI=1S/C23H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-23(18-21-25)22(2)24-26/h17-18,20-21H,3-16,19H2,1-2H3/p+1
InChIKeyMDZJBWJAKHQMEK-UHFFFAOYSA-O
XLogP6.65
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-decylpyridin-1-ium-4-amine bromide
CID 44656372
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
CID 157248599
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine (CID 137176364) is N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine is CCCCCCCCCCCCCCCC[n+]1ccc(C(C)=NO)cc1.
What is the InChIKey of N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine?
The InChIKey is MDZJBWJAKHQMEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-23(18-21-25)22(2)24-26/h17-18,20-21H,3-16,19H2,1-2H3/p+1.
What are the key properties of N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine?
N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine has a molecular weight of 361.59 g/mol, XLogP of 6.65, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 137176364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).