1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

C25H23N2+ — CID 169300962

IUPAC1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILES[C-]#[N+]c1cc(-c2c3ccc(C(C)C)cc3cc[n+]2C)c(C)c2ccccc12
InChIInChI=1S/C25H23N2/c1-16(2)18-10-11-21-19(14-18)12-13-27(5)25(21)23-15-24(26-4)22-9-7-6-8-20(22)17(23)3/h6-16H,1-3,5H3/q+1
InChIKeyNGOHZTGRIPGPAY-UHFFFAOYSA-N
MW351.47 g/mol
LogP6.47
Rot. Bonds2

About 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (PubChem CID 169300962) has the molecular formula C25H23N2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
PubChem CID169300962
Molecular FormulaC25H23N2+
Molecular Weight351.47 g/mol
Exact Mass351.19
IUPAC Name1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILES[C-]#[N+]c1cc(-c2c3ccc(C(C)C)cc3cc[n+]2C)c(C)c2ccccc12
InChIInChI=1S/C25H23N2/c1-16(2)18-10-11-21-19(14-18)12-13-27(5)25(21)23-15-24(26-4)22-9-7-6-8-20(22)17(23)3/h6-16H,1-3,5H3/q+1
InChIKeyNGOHZTGRIPGPAY-UHFFFAOYSA-N
XLogP6.47
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 56.47
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

2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (CID 169300962) is 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is [C-]#[N+]c1cc(-c2c3ccc(C(C)C)cc3cc[n+]2C)c(C)c2ccccc12.
What is the InChIKey of 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is NGOHZTGRIPGPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2/c1-16(2)18-10-11-21-19(14-18)12-13-27(5)25(21)23-15-24(26-4)22-9-7-6-8-20(22)17(23)3/h6-16H,1-3,5H3/q+1.
What are the key properties of 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 351.47 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 169300962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).