(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride

C12H14Cl2N2 — CID 169432918

IUPAC(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride
SMILESCl.NCc1ccc(-[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C12H13N2.2ClH/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14;;/h1-9H,10,13H2;2*1H/q+1;;/p-1
InChIKeyZQMBHQDVVXFNIV-UHFFFAOYSA-M
MW257.16 g/mol
LogP-1.15
Rot. Bonds2

About (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride

(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride (PubChem CID 169432918) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride.

Molecular Properties

Compound Name(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride
PubChem CID169432918
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride
SMILESCl.NCc1ccc(-[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C12H13N2.2ClH/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14;;/h1-9H,10,13H2;2*1H/q+1;;/p-1
InChIKeyZQMBHQDVVXFNIV-UHFFFAOYSA-M
XLogP-1.15
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 5-1.15
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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Related Compounds

(4-pyridin-1-ium-1-ylphenyl)methanamine
CID 54776304
(3-pyridin-1-ium-1-ylphenyl)methanamine chloride
CID 121232149
(3-pyridin-1-ium-1-ylphenyl)methanamine
CID 121232150
1-(4-ethylphenyl)pyridin-1-ium
CID 15047343
CID 174688914
CID 174688914
phenylmethanamine
CID 19864074
(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate
CID 121232152
sodium phenylmethanamine
CID 172793696
phenylmethanamine;titanium(2+)
CID 21287655
phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine;trihydrobromide
CID 175177372
ethane;phenylmethanamine;vanadium
CID 158602574

Frequently Asked Questions

What is the IUPAC name of (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride?
The IUPAC name of (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride (CID 169432918) is (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride.
What is the SMILES notation for (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride?
The canonical SMILES for (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride is Cl.NCc1ccc(-[n+]2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride?
The InChIKey is ZQMBHQDVVXFNIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2.2ClH/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14;;/h1-9H,10,13H2;2*1H/q+1;;/p-1.
What are the key properties of (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride?
(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride has a molecular weight of 257.16 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride is sourced from PubChem (CID 169432918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).