[4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane

C35H39N2OSi+ — CID 164807978

About [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane

[4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane (PubChem CID 164807978) has the molecular formula C35H39N2OSi+ and a molecular weight of 531.80 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
• PubChem CID: 164807978
• Molecular Formula: C35H39N2OSi+
• Molecular Weight: 531.80 g/mol
• Exact Mass: 531.28
• IUPAC Name: [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
• SMILES: [C-]#[N+]c1ccc2c(oc3c(-c4cc(CC5CCCC5)c5cc([Si](C)(C)C)ccc5[n+]4C)c(C)c(C)cc32)c1C
• InChI: InChI=1S/C35H39N2OSi/c1-21-17-29-27-14-15-30(36-4)23(3)34(27)38-35(29)33(22(21)2)32-19-25(18-24-11-9-10-12-24)28-20-26(39(6,7)8)13-16-31(28)37(32)5/h13-17,19-20,24H,9-12,18H2,1-3,5-8H3/q+1
• InChIKey: HEGPLUAIDJRPEX-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.80
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?

The IUPAC name of [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane (CID 164807978) is [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane.

What is the SMILES notation for [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?

The canonical SMILES for [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane is [C-]#[N+]c1ccc2c(oc3c(-c4cc(CC5CCCC5)c5cc([Si](C)(C)C)ccc5[n+]4C)c(C)c(C)cc32)c1C.

What is the InChIKey of [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?

The InChIKey is HEGPLUAIDJRPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N2OSi/c1-21-17-29-27-14-15-30(36-4)23(3)34(27)38-35(29)33(22(21)2)32-19-25(18-24-11-9-10-12-24)28-20-26(39(6,7)8)13-16-31(28)37(32)5/h13-17,19-20,24H,9-12,18H2,1-3,5-8H3/q+1.

What are the key properties of [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?

[4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane has a molecular weight of 531.80 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane is sourced from PubChem (CID 164807978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).