1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium

C36H50NSi+ — CID 155638567

IUPAC1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(C4CC[Si](C)(C)CC4)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C36H50NSi/c1-26-34(29-13-9-6-10-14-29)24-32(27-11-7-5-8-12-27)25-35(26)36-33-16-15-30(23-31(33)17-20-37(36)2)28-18-21-38(3,4)22-19-28/h15-17,20,23-25,27-29H,5-14,18-19,21-22H2,1-4H3/q+1
InChIKeyCUWKXGODWUUCAO-UHFFFAOYSA-N
MW524.89 g/mol
LogP10.32
Rot. Bonds4

About 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium

1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium (PubChem CID 155638567) has the molecular formula C36H50NSi+ and a molecular weight of 524.89 g/mol. Its IUPAC name is 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
PubChem CID155638567
Molecular FormulaC36H50NSi+
Molecular Weight524.89 g/mol
Exact Mass524.37
IUPAC Name1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(C4CC[Si](C)(C)CC4)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C36H50NSi/c1-26-34(29-13-9-6-10-14-29)24-32(27-11-7-5-8-12-27)25-35(26)36-33-16-15-30(23-31(33)17-20-37(36)2)28-18-21-38(3,4)22-19-28/h15-17,20,23-25,27-29H,5-14,18-19,21-22H2,1-4H3/q+1
InChIKeyCUWKXGODWUUCAO-UHFFFAOYSA-N
XLogP10.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.89
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
The IUPAC name of 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium (CID 155638567) is 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium is Cc1c(-c2c3ccc(C4CC[Si](C)(C)CC4)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
The InChIKey is CUWKXGODWUUCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50NSi/c1-26-34(29-13-9-6-10-14-29)24-32(27-11-7-5-8-12-27)25-35(26)36-33-16-15-30(23-31(33)17-20-37(36)2)28-18-21-38(3,4)22-19-28/h15-17,20,23-25,27-29H,5-14,18-19,21-22H2,1-4H3/q+1.
What are the key properties of 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium has a molecular weight of 524.89 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).