N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine

C12H19N2O+ — CID 3555496

IUPACN-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESCC(C)(C)CC[n+]1ccc(C=NO)cc1
InChIInChI=1S/C12H18N2O/c1-12(2,3)6-9-14-7-4-11(5-8-14)10-13-15/h4-5,7-8,10H,6,9H2,1-3H3/p+1
InChIKeyMZCHPTKVTLUHJN-UHFFFAOYSA-O
MW207.30 g/mol
LogP2.22
Rot. Bonds3

About N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine

N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine (PubChem CID 3555496) has the molecular formula C12H19N2O+ and a molecular weight of 207.30 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
PubChem CID3555496
Molecular FormulaC12H19N2O+
Molecular Weight207.30 g/mol
Exact Mass207.15
IUPAC NameN-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESCC(C)(C)CC[n+]1ccc(C=NO)cc1
InChIInChI=1S/C12H18N2O/c1-12(2,3)6-9-14-7-4-11(5-8-14)10-13-15/h4-5,7-8,10H,6,9H2,1-3H3/p+1
InChIKeyMZCHPTKVTLUHJN-UHFFFAOYSA-O
XLogP2.22
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine (CID 3555496) is N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine is CC(C)(C)CC[n+]1ccc(C=NO)cc1.
What is the InChIKey of N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The InChIKey is MZCHPTKVTLUHJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O/c1-12(2,3)6-9-14-7-4-11(5-8-14)10-13-15/h4-5,7-8,10H,6,9H2,1-3H3/p+1.
What are the key properties of N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine?
N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine has a molecular weight of 207.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 3555496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).