2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium

C45H60N+ — CID 123151655

IUPAC2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium
SMILESCCCC(CC)c1cccc(C2CCCCC2)c1C1=C[N+]2=C(c3c(-c4ccccc4C)cccc3C(C)(CC)C2(C)CC)C1CC
InChIInChI=1S/C45H60N/c1-9-21-32(10-2)36-26-19-27-37(33-23-15-14-16-24-33)41(36)39-30-46-43(34(39)11-3)42-38(35-25-18-17-22-31(35)6)28-20-29-40(42)44(7,12-4)45(46,8)13-5/h17-20,22,25-30,32-34H,9-16,21,23-24H2,1-8H3/q+1
InChIKeyHTRNEHDFFAXBQU-UHFFFAOYSA-N
MW614.98 g/mol
LogP12.74
Rot. Bonds10

About 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium

2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium (PubChem CID 123151655) has the molecular formula C45H60N+ and a molecular weight of 614.98 g/mol. Its IUPAC name is 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium
PubChem CID123151655
Molecular FormulaC45H60N+
Molecular Weight614.98 g/mol
Exact Mass614.47
IUPAC Name2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium
SMILESCCCC(CC)c1cccc(C2CCCCC2)c1C1=C[N+]2=C(c3c(-c4ccccc4C)cccc3C(C)(CC)C2(C)CC)C1CC
InChIInChI=1S/C45H60N/c1-9-21-32(10-2)36-26-19-27-37(33-23-15-14-16-24-33)41(36)39-30-46-43(34(39)11-3)42-38(35-25-18-17-22-31(35)6)28-20-29-40(42)44(7,12-4)45(46,8)13-5/h17-20,22,25-30,32-34H,9-16,21,23-24H2,1-8H3/q+1
InChIKeyHTRNEHDFFAXBQU-UHFFFAOYSA-N
XLogP12.74
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.98
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium with MolForge

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Related Compounds

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CID 123938429
2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol
CID 145179128
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CID 15584367
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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium (CID 123151655) is 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium is CCCC(CC)c1cccc(C2CCCCC2)c1C1=C[N+]2=C(c3c(-c4ccccc4C)cccc3C(C)(CC)C2(C)CC)C1CC.
What is the InChIKey of 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
The InChIKey is HTRNEHDFFAXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N/c1-9-21-32(10-2)36-26-19-27-37(33-23-15-14-16-24-33)41(36)39-30-46-43(34(39)11-3)42-38(35-25-18-17-22-31(35)6)28-20-29-40(42)44(7,12-4)45(46,8)13-5/h17-20,22,25-30,32-34H,9-16,21,23-24H2,1-8H3/q+1.
What are the key properties of 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium has a molecular weight of 614.98 g/mol, XLogP of 12.74, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123151655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).