2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine

C16H29N2+ — CID 126614124

IUPAC2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine
SMILESCC(C)(C)CCC(C)(C)c1cc[n+](CCN)cc1
InChIInChI=1S/C16H29N2/c1-15(2,3)8-9-16(4,5)14-6-11-18(12-7-14)13-10-17/h6-7,11-12H,8-10,13,17H2,1-5H3/q+1
InChIKeyKOUCBIWGVZLHIN-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine

2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine (PubChem CID 126614124) has the molecular formula C16H29N2+ and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine
PubChem CID126614124
Molecular FormulaC16H29N2+
Molecular Weight249.42 g/mol
Exact Mass249.23
IUPAC Name2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine
SMILESCC(C)(C)CCC(C)(C)c1cc[n+](CCN)cc1
InChIInChI=1S/C16H29N2/c1-15(2,3)8-9-16(4,5)14-6-11-18(12-7-14)13-10-17/h6-7,11-12H,8-10,13,17H2,1-5H3/q+1
InChIKeyKOUCBIWGVZLHIN-UHFFFAOYSA-N
XLogP3.04
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine (CID 126614124) is 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine is CC(C)(C)CCC(C)(C)c1cc[n+](CCN)cc1.
What is the InChIKey of 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine?
The InChIKey is KOUCBIWGVZLHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2/c1-15(2,3)8-9-16(4,5)14-6-11-18(12-7-14)13-10-17/h6-7,11-12H,8-10,13,17H2,1-5H3/q+1.
What are the key properties of 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine?
2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine has a molecular weight of 249.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 126614124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).