1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium

C17H15N2+ — CID 177102437

IUPAC1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium
SMILESCc1cccc2ccn3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C17H15N2/c1-12-6-5-7-13-10-11-19-15-9-4-3-8-14(15)18(2)17(19)16(12)13/h3-11H,1-2H3/q+1
InChIKeyNTBLWGMTTCRIQH-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.38
Rot. Bonds

About 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium

1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium (PubChem CID 177102437) has the molecular formula C17H15N2+ and a molecular weight of 247.32 g/mol. Its IUPAC name is 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium.

Molecular Properties

Compound Name1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium
PubChem CID177102437
Molecular FormulaC17H15N2+
Molecular Weight247.32 g/mol
Exact Mass247.12
IUPAC Name1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium
SMILESCc1cccc2ccn3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C17H15N2/c1-12-6-5-7-13-10-11-19-15-9-4-3-8-14(15)18(2)17(19)16(12)13/h3-11H,1-2H3/q+1
InChIKeyNTBLWGMTTCRIQH-UHFFFAOYSA-N
XLogP3.38
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium?
The IUPAC name of 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium (CID 177102437) is 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium.
What is the SMILES notation for 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium?
The canonical SMILES for 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium is Cc1cccc2ccn3c4ccccc4[n+](C)c3c12.
What is the InChIKey of 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium?
The InChIKey is NTBLWGMTTCRIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2/c1-12-6-5-7-13-10-11-19-15-9-4-3-8-14(15)18(2)17(19)16(12)13/h3-11H,1-2H3/q+1.
What are the key properties of 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium?
1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium has a molecular weight of 247.32 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium is sourced from PubChem (CID 177102437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).