4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium

C28H30N+ — CID 169322189

IUPAC4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium
SMILESCc1cc2ccccc2c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C28H30N/c1-19-16-22-12-6-7-14-25(22)28(20(19)2)27-18-23(17-21-10-4-5-11-21)24-13-8-9-15-26(24)29(27)3/h6-9,12-16,18,21H,4-5,10-11,17H2,1-3H3/q+1
InChIKeyONQUKEGWSYDVLF-UHFFFAOYSA-N
MW380.56 g/mol
LogP6.83
Rot. Bonds3

About 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium

4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium (PubChem CID 169322189) has the molecular formula C28H30N+ and a molecular weight of 380.56 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium
PubChem CID169322189
Molecular FormulaC28H30N+
Molecular Weight380.56 g/mol
Exact Mass380.24
IUPAC Name4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium
SMILESCc1cc2ccccc2c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C28H30N/c1-19-16-22-12-6-7-14-25(22)28(20(19)2)27-18-23(17-21-10-4-5-11-21)24-13-8-9-15-26(24)29(27)3/h6-9,12-16,18,21H,4-5,10-11,17H2,1-3H3/q+1
InChIKeyONQUKEGWSYDVLF-UHFFFAOYSA-N
XLogP6.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
4-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-4-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158470585
5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 153464857
[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 164808080
10-(cyclopentylmethyl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053584
8-(cyclopentylmethyl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053274
10-(cyclopentylmethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053990
[4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 164807978
8-(cyclopentylmethyl)-3,19,20-trimethyl-15-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053972
8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053553
1-(cyclononylmethyl)anthracene
CID 173272600

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium?
The IUPAC name of 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium (CID 169322189) is 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium.
What is the SMILES notation for 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium?
The canonical SMILES for 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium is Cc1cc2ccccc2c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C.
What is the InChIKey of 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium?
The InChIKey is ONQUKEGWSYDVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N/c1-19-16-22-12-6-7-14-25(22)28(20(19)2)27-18-23(17-21-10-4-5-11-21)24-13-8-9-15-26(24)29(27)3/h6-9,12-16,18,21H,4-5,10-11,17H2,1-3H3/q+1.
What are the key properties of 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium?
4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium has a molecular weight of 380.56 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium is sourced from PubChem (CID 169322189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).