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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Related Compounds

1,10-dimethylimidazo[2,1-a]isoquinolin-1-ium
CID 90684791
11,14-dimethyl-22-oxa-4-aza-11-azonianonacyclo[19.15.0.03,19.04,12.05,10.013,18.023,36.025,34.028,33]hexatriaconta-1,3(19),5,7,9,11,13,15,17,20,23(36),24,26,28,30,32,34-heptadecaene
CID 176753007
8,11-dimethyl-2-aza-8-azoniapentacyclo[8.7.1.12,5.014,18.09,19]nonadeca-1(17),3,5(19),6,8,10,12,14(18),15-nonaene
CID 166030155
3,21-dimethyl-10,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 148752154
9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene
CID 171043696
13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene
CID 162283106
1,8-dimethylnaphthalene;ethane
CID 91447117
ethane;1-methylindole;1-methyltriphenylene
CID 159697766
13,16-dimethyl-31-oxa-2-aza-16-azoniaoctacyclo[15.15.0.02,15.03,8.09,14.020,32.021,30.022,27]dotriaconta-1(17),3,5,7,9,11,13,15,18,20(32),21(30),22,24,26,28-pentadecaene
CID 177124526
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
4,5-dimethylphenanthrene;ethane
CID 143983787
10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123255845

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).