1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine

C9H16N3+ — CID 154697354

IUPAC1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine
SMILESCCNc1cc[n+](CCN)cc1
InChIInChI=1S/C9H15N3/c1-2-11-9-3-6-12(7-4-9)8-5-10/h3-4,6-7H,2,5,8,10H2,1H3/p+1
InChIKeyQQUCUQHVPPNCAJ-UHFFFAOYSA-O
MW166.25 g/mol
LogP0.36
Rot. Bonds4

About 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine

1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine (PubChem CID 154697354) has the molecular formula C9H16N3+ and a molecular weight of 166.25 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine
PubChem CID154697354
Molecular FormulaC9H16N3+
Molecular Weight166.25 g/mol
Exact Mass166.13
IUPAC Name1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine
SMILESCCNc1cc[n+](CCN)cc1
InChIInChI=1S/C9H15N3/c1-2-11-9-3-6-12(7-4-9)8-5-10/h3-4,6-7H,2,5,8,10H2,1H3/p+1
InChIKeyQQUCUQHVPPNCAJ-UHFFFAOYSA-O
XLogP0.36
TPSA41.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine?
The IUPAC name of 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine (CID 154697354) is 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine is CCNc1cc[n+](CCN)cc1.
What is the InChIKey of 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine?
The InChIKey is QQUCUQHVPPNCAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N3/c1-2-11-9-3-6-12(7-4-9)8-5-10/h3-4,6-7H,2,5,8,10H2,1H3/p+1.
What are the key properties of 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine?
1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine has a molecular weight of 166.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-ethylpyridin-1-ium-4-amine is sourced from PubChem (CID 154697354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).