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

C61H67N3S+2 — CID 123728543

IUPAC5,6-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
SMILESCCCCCC(C)c1cccc(C(C)C)c1-n1c2[n+](c3ccccc31)C(C)(CC)C(CC)(CCC[n+]1cc3ccccc3cc1-c1c(C)ccc3c1sc1ccccc13)c1ccccc1-2
InChIInChI=1S/C61H67N3S/c1-9-12-13-24-42(6)47-30-22-29-46(41(4)5)57(47)63-52-32-19-20-33-53(52)64-59(63)50-28-16-18-31-51(50)61(11-3,60(64,8)10-2)37-23-38-62-40-45-26-15-14-25-44(45)39-54(62)56-43(7)35-36-49-48-27-17-21-34-55(48)65-58(49)56/h14-22,25-36,39-42H,9-13,23-24,37-38H2,1-8H3/q+2
InChIKeyVBMDGNJMGMKGOD-UHFFFAOYSA-N
MW874.29 g/mol
LogP16.44
Rot. Bonds14

About 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

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 (PubChem CID 123728543) has the molecular formula C61H67N3S+2 and a molecular weight of 874.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID123728543
Molecular FormulaC61H67N3S+2
Molecular Weight874.29 g/mol
Exact Mass873.50
IUPAC Name5,6-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
SMILESCCCCCC(C)c1cccc(C(C)C)c1-n1c2[n+](c3ccccc31)C(C)(CC)C(CC)(CCC[n+]1cc3ccccc3cc1-c1c(C)ccc3c1sc1ccccc13)c1ccccc1-2
InChIInChI=1S/C61H67N3S/c1-9-12-13-24-42(6)47-30-22-29-46(41(4)5)57(47)63-52-32-19-20-33-53(52)64-59(63)50-28-16-18-31-51(50)61(11-3,60(64,8)10-2)37-23-38-62-40-45-26-15-14-25-44(45)39-54(62)56-43(7)35-36-49-48-27-17-21-34-55(48)65-58(49)56/h14-22,25-36,39-42H,9-13,23-24,37-38H2,1-8H3/q+2
InChIKeyVBMDGNJMGMKGOD-UHFFFAOYSA-N
XLogP16.44
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.29
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9-[2-[5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5-methylimidazo[2,1-a]isoquinolin-4-ium-6-yl]ethyl]-5-phenyl-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 123978412
12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123521946
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium
CID 123574868
15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 91274788
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213
12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
7-octan-2-yl-1-benzothiophene
CID 170009211
5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 123334242
7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 176823840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(C)c1cccc(C(C)C)c1-n1c2[n+](c3ccccc31)C(C)(CC)C(CC)(CCC[n+]1cc3ccccc3cc1-c1c(C)ccc3c1sc1ccccc13)c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is VBMDGNJMGMKGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67N3S/c1-9-12-13-24-42(6)47-30-22-29-46(41(4)5)57(47)63-52-32-19-20-33-53(52)64-59(63)50-28-16-18-31-51(50)61(11-3,60(64,8)10-2)37-23-38-62-40-45-26-15-14-25-44(45)39-54(62)56-43(7)35-36-49-48-27-17-21-34-55(48)65-58(49)56/h14-22,25-36,39-42H,9-13,23-24,37-38H2,1-8H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 874.29 g/mol, XLogP of 16.44, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123728543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).