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

C17H20N3+ — CID 759334

IUPAC4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C17H20N3/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/q+1
InChIKeyXQSLNGSRJSYIBL-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.74
Rot. Bonds2

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

4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline (PubChem CID 759334) has the molecular formula C17H20N3+ and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline
PubChem CID759334
Molecular FormulaC17H20N3+
Molecular Weight266.37 g/mol
Exact Mass266.17
IUPAC Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C17H20N3/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/q+1
InChIKeyXQSLNGSRJSYIBL-UHFFFAOYSA-N
XLogP2.74
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.74
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?
The IUPAC name of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline (CID 759334) is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.
What is the InChIKey of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline?
The InChIKey is XQSLNGSRJSYIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3/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/q+1.
What are the key properties of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline?
4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-dimethylaniline has a molecular weight of 266.37 g/mol, XLogP of 2.74, 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 is sourced from PubChem (CID 759334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).