N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine

C15H27N4+ — CID 123362370

IUPACN-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine
SMILESCCc1nccc(CN(C)C2CC[N+](C)(C)CC2)n1
InChIInChI=1S/C15H27N4/c1-5-15-16-9-6-13(17-15)12-18(2)14-7-10-19(3,4)11-8-14/h6,9,14H,5,7-8,10-12H2,1-4H3/q+1
InChIKeyXJDYUSAUQCNMGS-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.71
Rot. Bonds4

About N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine

N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine (PubChem CID 123362370) has the molecular formula C15H27N4+ and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine.

Molecular Properties

Compound NameN-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine
PubChem CID123362370
Molecular FormulaC15H27N4+
Molecular Weight263.41 g/mol
Exact Mass263.22
IUPAC NameN-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine
SMILESCCc1nccc(CN(C)C2CC[N+](C)(C)CC2)n1
InChIInChI=1S/C15H27N4/c1-5-15-16-9-6-13(17-15)12-18(2)14-7-10-19(3,4)11-8-14/h6,9,14H,5,7-8,10-12H2,1-4H3/q+1
InChIKeyXJDYUSAUQCNMGS-UHFFFAOYSA-N
XLogP1.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine?
The IUPAC name of N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine (CID 123362370) is N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine.
What is the SMILES notation for N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine?
The canonical SMILES for N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine is CCc1nccc(CN(C)C2CC[N+](C)(C)CC2)n1.
What is the InChIKey of N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine?
The InChIKey is XJDYUSAUQCNMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N4/c1-5-15-16-9-6-13(17-15)12-18(2)14-7-10-19(3,4)11-8-14/h6,9,14H,5,7-8,10-12H2,1-4H3/q+1.
What are the key properties of N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine?
N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine has a molecular weight of 263.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrimidin-4-yl)methyl]-N,1,1-trimethylpiperidin-1-ium-4-amine is sourced from PubChem (CID 123362370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).