4-benzhydrylpyridin-1-ium-1-amine

C18H17N2+ — CID 23660224

IUPAC4-benzhydrylpyridin-1-ium-1-amine
SMILESN[n+]1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17N2/c19-20-13-11-17(12-14-20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,19H2/q+1
InChIKeyWSWBSBUCCISCBU-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.87
Rot. Bonds3

About 4-benzhydrylpyridin-1-ium-1-amine

4-benzhydrylpyridin-1-ium-1-amine (PubChem CID 23660224) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-benzhydrylpyridin-1-ium-1-amine.

Molecular Properties

Compound Name4-benzhydrylpyridin-1-ium-1-amine
PubChem CID23660224
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name4-benzhydrylpyridin-1-ium-1-amine
SMILESN[n+]1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17N2/c19-20-13-11-17(12-14-20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,19H2/q+1
InChIKeyWSWBSBUCCISCBU-UHFFFAOYSA-N
XLogP2.87
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.87
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 4-benzhydrylpyridin-1-ium-1-amine?
The IUPAC name of 4-benzhydrylpyridin-1-ium-1-amine (CID 23660224) is 4-benzhydrylpyridin-1-ium-1-amine.
What is the SMILES notation for 4-benzhydrylpyridin-1-ium-1-amine?
The canonical SMILES for 4-benzhydrylpyridin-1-ium-1-amine is N[n+]1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-benzhydrylpyridin-1-ium-1-amine?
The InChIKey is WSWBSBUCCISCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c19-20-13-11-17(12-14-20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,19H2/q+1.
What are the key properties of 4-benzhydrylpyridin-1-ium-1-amine?
4-benzhydrylpyridin-1-ium-1-amine has a molecular weight of 261.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylpyridin-1-ium-1-amine is sourced from PubChem (CID 23660224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).