4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride

C17H20ClN3 — CID 2836226

IUPAC4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride
SMILESCN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIInChI=1S/C17H20N3.ClH/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-6-8-16(15)20(17)4;/h5-12H,1-4H3;1H/q+1;/p-1
InChIKeyAFIAECHUMSNDFA-UHFFFAOYSA-M
MW301.82 g/mol
LogP-0.26
Rot. Bonds2

About 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride

4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride (PubChem CID 2836226) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride
PubChem CID2836226
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride
SMILESCN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIInChI=1S/C17H20N3.ClH/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-6-8-16(15)20(17)4;/h5-12H,1-4H3;1H/q+1;/p-1
InChIKeyAFIAECHUMSNDFA-UHFFFAOYSA-M
XLogP-0.26
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
The IUPAC name of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride (CID 2836226) is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
The canonical SMILES for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride is CN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.[Cl-].
What is the InChIKey of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
The InChIKey is AFIAECHUMSNDFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N3.ClH/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-6-8-16(15)20(17)4;/h5-12H,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride?
4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride has a molecular weight of 301.82 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline chloride is sourced from PubChem (CID 2836226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).