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

C34H39FNOSi+ — CID 164808080

IUPAC[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
SMILESCc1cc2c(oc3c(C)c(F)ccc32)c(-c2cc(CC3CCCC3)c3cc([Si](C)(C)C)ccc3[n+]2C)c1C
InChIInChI=1S/C34H39FNOSi/c1-20-16-28-26-13-14-29(35)22(3)33(26)37-34(28)32(21(20)2)31-18-24(17-23-10-8-9-11-23)27-19-25(38(5,6)7)12-15-30(27)36(31)4/h12-16,18-19,23H,8-11,17H2,1-7H3/q+1
InChIKeyZNKFWHKWIWWOGA-UHFFFAOYSA-N
MW524.78 g/mol
LogP8.57
Rot. Bonds4

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

[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane (PubChem CID 164808080) has the molecular formula C34H39FNOSi+ and a molecular weight of 524.78 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane.

Molecular Properties

Compound Name[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
PubChem CID164808080
Molecular FormulaC34H39FNOSi+
Molecular Weight524.78 g/mol
Exact Mass524.28
IUPAC Name[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
SMILESCc1cc2c(oc3c(C)c(F)ccc32)c(-c2cc(CC3CCCC3)c3cc([Si](C)(C)C)ccc3[n+]2C)c1C
InChIInChI=1S/C34H39FNOSi/c1-20-16-28-26-13-14-29(35)22(3)33(26)37-34(28)32(21(20)2)31-18-24(17-23-10-8-9-11-23)27-19-25(38(5,6)7)12-15-30(27)36(31)4/h12-16,18-19,23H,8-11,17H2,1-7H3/q+1
InChIKeyZNKFWHKWIWWOGA-UHFFFAOYSA-N
XLogP8.57
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 164807978
[2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane
CID 164808010
4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium
CID 169322189
[4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane
CID 163542204
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 153464857
2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium
CID 163577327
[4-deuterio-6-fluoro-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-7-yl]-trimethylsilane
CID 162494243
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?
The IUPAC name of [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane (CID 164808080) is [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane.
What is the SMILES notation for [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?
The canonical SMILES for [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane is Cc1cc2c(oc3c(C)c(F)ccc32)c(-c2cc(CC3CCCC3)c3cc([Si](C)(C)C)ccc3[n+]2C)c1C.
What is the InChIKey of [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?
The InChIKey is ZNKFWHKWIWWOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FNOSi/c1-20-16-28-26-13-14-29(35)22(3)33(26)37-34(28)32(21(20)2)31-18-24(17-23-10-8-9-11-23)27-19-25(38(5,6)7)12-15-30(27)36(31)4/h12-16,18-19,23H,8-11,17H2,1-7H3/q+1.
What are the key properties of [4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane?
[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane has a molecular weight of 524.78 g/mol, XLogP of 8.57, 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-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane is sourced from PubChem (CID 164808080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).