6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium

C28H29N2+ — CID 123781734

IUPAC6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
SMILESC=CC1(CC)[n+]2c(n(-c3ccccc3)c3ccccc32)-c2ccccc2C1(C)CC
InChIInChI=1S/C28H29N2/c1-5-27(4)23-18-12-11-17-22(23)26-29(21-15-9-8-10-16-21)24-19-13-14-20-25(24)30(26)28(27,6-2)7-3/h6,8-20H,2,5,7H2,1,3-4H3/q+1
InChIKeyQGPQEUBYDYUDNI-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.56
Rot. Bonds4

About 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium

6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium (PubChem CID 123781734) has the molecular formula C28H29N2+ and a molecular weight of 393.55 g/mol. Its IUPAC name is 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium.

Molecular Properties

Compound Name6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
PubChem CID123781734
Molecular FormulaC28H29N2+
Molecular Weight393.55 g/mol
Exact Mass393.23
IUPAC Name6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
SMILESC=CC1(CC)[n+]2c(n(-c3ccccc3)c3ccccc32)-c2ccccc2C1(C)CC
InChIInChI=1S/C28H29N2/c1-5-27(4)23-18-12-11-17-22(23)26-29(21-15-9-8-10-16-21)24-19-13-14-20-25(24)30(26)28(27,6-2)7-3/h6,8-20H,2,5,7H2,1,3-4H3/q+1
InChIKeyQGPQEUBYDYUDNI-UHFFFAOYSA-N
XLogP6.56
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene
CID 91513471
6-ethyl-6-methyl-12-phenyl-5H-benzimidazolo[2,1-a]isoquinolin-7-ium
CID 123166078
1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
CID 123479657
5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 91806819
15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
CID 123902878
10-butyl-6-ethenyl-6,7-diethyl-4,7-dimethylbenzo[a]quinolizin-5-ium
CID 123733438
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium?
The IUPAC name of 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium (CID 123781734) is 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium.
What is the SMILES notation for 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium?
The canonical SMILES for 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium is C=CC1(CC)[n+]2c(n(-c3ccccc3)c3ccccc32)-c2ccccc2C1(C)CC.
What is the InChIKey of 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium?
The InChIKey is QGPQEUBYDYUDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2/c1-5-27(4)23-18-12-11-17-22(23)26-29(21-15-9-8-10-16-21)24-19-13-14-20-25(24)30(26)28(27,6-2)7-3/h6,8-20H,2,5,7H2,1,3-4H3/q+1.
What are the key properties of 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium?
6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium has a molecular weight of 393.55 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium is sourced from PubChem (CID 123781734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).