4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline

C21H28N3O2+ — CID 140963280

IUPAC4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline
SMILESCCN(CC)c1cc(OC)c(-c2n(C)c3ccccc3[n+]2C)c(OC)c1
InChIInChI=1S/C21H28N3O2/c1-7-24(8-2)15-13-18(25-5)20(19(14-15)26-6)21-22(3)16-11-9-10-12-17(16)23(21)4/h9-14H,7-8H2,1-6H3/q+1
InChIKeyOYSBRKKDLATWAY-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.53
Rot. Bonds6

About 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline

4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline (PubChem CID 140963280) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline.

Molecular Properties

Compound Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline
PubChem CID140963280
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline
SMILESCCN(CC)c1cc(OC)c(-c2n(C)c3ccccc3[n+]2C)c(OC)c1
InChIInChI=1S/C21H28N3O2/c1-7-24(8-2)15-13-18(25-5)20(19(14-15)26-6)21-22(3)16-11-9-10-12-17(16)23(21)4/h9-14H,7-8H2,1-6H3/q+1
InChIKeyOYSBRKKDLATWAY-UHFFFAOYSA-N
XLogP3.53
TPSA30.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline?
The IUPAC name of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline (CID 140963280) is 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline.
What is the SMILES notation for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline?
The canonical SMILES for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline is CCN(CC)c1cc(OC)c(-c2n(C)c3ccccc3[n+]2C)c(OC)c1.
What is the InChIKey of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline?
The InChIKey is OYSBRKKDLATWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N3O2/c1-7-24(8-2)15-13-18(25-5)20(19(14-15)26-6)21-22(3)16-11-9-10-12-17(16)23(21)4/h9-14H,7-8H2,1-6H3/q+1.
What are the key properties of 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline?
4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline has a molecular weight of 354.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline is sourced from PubChem (CID 140963280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).