12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

C49H59N2S+ — CID 123521946

IUPAC12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
SMILESCCCCC1CCC(c2cc(C3CCCCC3)c(-n3c4[n+](c5ccccc53)C(C)(CC)C(C)(CC)c3ccccc3-4)c3c2sc2ccccc23)CC1
InChIInChI=1S/C49H59N2S/c1-6-9-19-33-28-30-35(31-29-33)39-32-38(34-20-11-10-12-21-34)45(44-37-23-14-18-27-43(37)52-46(39)44)50-41-25-16-17-26-42(41)51-47(50)36-22-13-15-24-40(36)48(4,7-2)49(51,5)8-3/h13-18,22-27,32-35H,6-12,19-21,28-31H2,1-5H3/q+1
InChIKeyABBVIBCAAGEMMW-UHFFFAOYSA-N
MW708.09 g/mol
LogP14.27
Rot. Bonds8

About 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (PubChem CID 123521946) has the molecular formula C49H59N2S+ and a molecular weight of 708.09 g/mol. Its IUPAC name is 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.

Molecular Properties

Compound Name12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
PubChem CID123521946
Molecular FormulaC49H59N2S+
Molecular Weight708.09 g/mol
Exact Mass707.44
IUPAC Name12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
SMILESCCCCC1CCC(c2cc(C3CCCCC3)c(-n3c4[n+](c5ccccc53)C(C)(CC)C(C)(CC)c3ccccc3-4)c3c2sc2ccccc23)CC1
InChIInChI=1S/C49H59N2S/c1-6-9-19-33-28-30-35(31-29-33)39-32-38(34-20-11-10-12-21-34)45(44-37-23-14-18-27-43(37)52-46(39)44)50-41-25-16-17-26-42(41)51-47(50)36-22-13-15-24-40(36)48(4,7-2)49(51,5)8-3/h13-18,22-27,32-35H,6-12,19-21,28-31H2,1-5H3/q+1
InChIKeyABBVIBCAAGEMMW-UHFFFAOYSA-N
XLogP14.27
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.09
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
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
12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123815500
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
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
5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methyl-5-[3-[3-(3-methyldibenzothiophen-4-yl)isoquinolin-2-ium-2-yl]propyl]benzimidazolo[2,1-a]isoquinolin-7-ium
CID 123728543
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
1-cyclohexyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027978
9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123968217
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 123803444
7-butyl-20,21-diethyl-5,5,8,8,12,20,21-heptamethyl-1-aza-12-azoniapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14,16,18-heptaene
CID 123680402

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?
The IUPAC name of 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (CID 123521946) is 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.
What is the SMILES notation for 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?
The canonical SMILES for 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is CCCCC1CCC(c2cc(C3CCCCC3)c(-n3c4[n+](c5ccccc53)C(C)(CC)C(C)(CC)c3ccccc3-4)c3c2sc2ccccc23)CC1.
What is the InChIKey of 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?
The InChIKey is ABBVIBCAAGEMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N2S/c1-6-9-19-33-28-30-35(31-29-33)39-32-38(34-20-11-10-12-21-34)45(44-37-23-14-18-27-43(37)52-46(39)44)50-41-25-16-17-26-42(41)51-47(50)36-22-13-15-24-40(36)48(4,7-2)49(51,5)8-3/h13-18,22-27,32-35H,6-12,19-21,28-31H2,1-5H3/q+1.
What are the key properties of 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?
12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium has a molecular weight of 708.09 g/mol, XLogP of 14.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is sourced from PubChem (CID 123521946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).