6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C26H29N2+ — CID 166501206

IUPAC6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILES[C-]#[N+]C1(Cc2ccc3c[n+](C)c(-c4cc(C)cc(C)c4C)cc3c2)CCCC1
InChIInChI=1S/C26H29N2/c1-18-12-19(2)20(3)24(13-18)25-15-23-14-21(8-9-22(23)17-28(25)5)16-26(27-4)10-6-7-11-26/h8-9,12-15,17H,6-7,10-11,16H2,1-3,5H3/q+1
InChIKeyQWHBQFJKUVYNOK-UHFFFAOYSA-N
MW369.53 g/mol
LogP6.03
Rot. Bonds3

About 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium

6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 166501206) has the molecular formula C26H29N2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
PubChem CID166501206
Molecular FormulaC26H29N2+
Molecular Weight369.53 g/mol
Exact Mass369.23
IUPAC Name6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILES[C-]#[N+]C1(Cc2ccc3c[n+](C)c(-c4cc(C)cc(C)c4C)cc3c2)CCCC1
InChIInChI=1S/C26H29N2/c1-18-12-19(2)20(3)24(13-18)25-15-23-14-21(8-9-22(23)17-28(25)5)16-26(27-4)10-6-7-11-26/h8-9,12-15,17H,6-7,10-11,16H2,1-3,5H3/q+1
InChIKeyQWHBQFJKUVYNOK-UHFFFAOYSA-N
XLogP6.03
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 176592510
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 170405523
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 169055566
11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 158489946
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
6-(6-cyclopentyl-3-pyridinyl)-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-[6-(2,2-dimethylpropyl)-3-pyridinyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-6-[6-(2-methylpropyl)-3-pyridinyl]-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-6-(2-methylpyrimidin-5-yl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158776482
5-methyl-2-propan-2-yl-6-(2,3,5-trimethylphenyl)-[1,3]thiazolo[5,4-c]pyridin-5-ium
CID 123988664
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 160532784
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250

Frequently Asked Questions

What is the IUPAC name of 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 166501206) is 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium is [C-]#[N+]C1(Cc2ccc3c[n+](C)c(-c4cc(C)cc(C)c4C)cc3c2)CCCC1.
What is the InChIKey of 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The InChIKey is QWHBQFJKUVYNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2/c1-18-12-19(2)20(3)24(13-18)25-15-23-14-21(8-9-22(23)17-28(25)5)16-26(27-4)10-6-7-11-26/h8-9,12-15,17H,6-7,10-11,16H2,1-3,5H3/q+1.
What are the key properties of 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 369.53 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 166501206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).