2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole

C34H37N2+ — CID 155638480

IUPAC2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole
SMILESCc1cc2c3ccccc3n(C(C)C)c2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C
InChIInChI=1S/C34H37N2/c1-21(2)36-32-8-6-5-7-28(32)31-17-22(3)29(20-33(31)36)34-27-14-13-25(19-26(27)15-16-35(34)4)30-18-23-9-11-24(30)12-10-23/h5-8,13-17,19-21,23-24,30H,9-12,18H2,1-4H3/q+1
InChIKeyJQDQUMLFASMYFM-UHFFFAOYSA-N
MW473.68 g/mol
LogP8.62
Rot. Bonds3

About 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole

2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole (PubChem CID 155638480) has the molecular formula C34H37N2+ and a molecular weight of 473.68 g/mol. Its IUPAC name is 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole.

Molecular Properties

Compound Name2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole
PubChem CID155638480
Molecular FormulaC34H37N2+
Molecular Weight473.68 g/mol
Exact Mass473.30
IUPAC Name2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole
SMILESCc1cc2c3ccccc3n(C(C)C)c2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C
InChIInChI=1S/C34H37N2/c1-21(2)36-32-8-6-5-7-28(32)31-17-22(3)29(20-33(31)36)34-27-14-13-25(19-26(27)15-16-35(34)4)30-18-23-9-11-24(30)12-10-23/h5-8,13-17,19-21,23-24,30H,9-12,18H2,1-4H3/q+1
InChIKeyJQDQUMLFASMYFM-UHFFFAOYSA-N
XLogP8.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 58.62
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole?
The IUPAC name of 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole (CID 155638480) is 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole.
What is the SMILES notation for 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole?
The canonical SMILES for 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole is Cc1cc2c3ccccc3n(C(C)C)c2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C.
What is the InChIKey of 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole?
The InChIKey is JQDQUMLFASMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N2/c1-21(2)36-32-8-6-5-7-28(32)31-17-22(3)29(20-33(31)36)34-27-14-13-25(19-26(27)15-16-35(34)4)30-18-23-9-11-24(30)12-10-23/h5-8,13-17,19-21,23-24,30H,9-12,18H2,1-4H3/q+1.
What are the key properties of 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole?
2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole has a molecular weight of 473.68 g/mol, XLogP of 8.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-bicyclo[2.2.2]octanyl)-2-methylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole is sourced from PubChem (CID 155638480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).