2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride

C30H24ClN3 — CID 134155118

IUPAC2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride
SMILES[Cl-].c1ccc(-c2n(Cc3ccc4ccccc4n3)cc[n+]2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H24N3.ClH/c1-2-10-26(11-3-1)30-32(21-23-14-15-24-8-4-5-12-27(24)20-23)18-19-33(30)22-28-17-16-25-9-6-7-13-29(25)31-28;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKeyNKNGKPJRLQVFKZ-UHFFFAOYSA-M
MW462.00 g/mol
LogP3.24
Rot. Bonds5

About 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride

2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride (PubChem CID 134155118) has the molecular formula C30H24ClN3 and a molecular weight of 462.00 g/mol. Its IUPAC name is 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride.

Molecular Properties

Compound Name2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride
PubChem CID134155118
Molecular FormulaC30H24ClN3
Molecular Weight462.00 g/mol
Exact Mass461.17
IUPAC Name2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride
SMILES[Cl-].c1ccc(-c2n(Cc3ccc4ccccc4n3)cc[n+]2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H24N3.ClH/c1-2-10-26(11-3-1)30-32(21-23-14-15-24-8-4-5-12-27(24)20-23)18-19-33(30)22-28-17-16-25-9-6-7-13-29(25)31-28;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKeyNKNGKPJRLQVFKZ-UHFFFAOYSA-M
XLogP3.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride?
The IUPAC name of 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride (CID 134155118) is 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride.
What is the SMILES notation for 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride?
The canonical SMILES for 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride is [Cl-].c1ccc(-c2n(Cc3ccc4ccccc4n3)cc[n+]2Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride?
The InChIKey is NKNGKPJRLQVFKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24N3.ClH/c1-2-10-26(11-3-1)30-32(21-23-14-15-24-8-4-5-12-27(24)20-23)18-19-33(30)22-28-17-16-25-9-6-7-13-29(25)31-28;/h1-20H,21-22H2;1H/q+1;/p-1.
What are the key properties of 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride?
2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride has a molecular weight of 462.00 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(naphthalen-2-ylmethyl)-2-phenylimidazol-3-ium-1-yl]methyl]quinoline chloride is sourced from PubChem (CID 134155118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).