1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium

C25H29N2Si+ — CID 155637874

IUPAC1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
SMILES[C-]#[N+]c1cc(C)c(C)c(-c2c3ccc([Si]4(C)CCCCC4)cc3cc[n+]2C)c1
InChIInChI=1S/C25H29N2Si/c1-18-15-21(26-3)17-24(19(18)2)25-23-10-9-22(16-20(23)11-12-27(25)4)28(5)13-7-6-8-14-28/h9-12,15-17H,6-8,13-14H2,1-2,4-5H3/q+1
InChIKeyKPVARXBNOOFRRP-UHFFFAOYSA-N
MW385.61 g/mol
LogP5.97
Rot. Bonds2

About 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium

1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium (PubChem CID 155637874) has the molecular formula C25H29N2Si+ and a molecular weight of 385.61 g/mol. Its IUPAC name is 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
PubChem CID155637874
Molecular FormulaC25H29N2Si+
Molecular Weight385.61 g/mol
Exact Mass385.21
IUPAC Name1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
SMILES[C-]#[N+]c1cc(C)c(C)c(-c2c3ccc([Si]4(C)CCCCC4)cc3cc[n+]2C)c1
InChIInChI=1S/C25H29N2Si/c1-18-15-21(26-3)17-24(19(18)2)25-23-10-9-22(16-20(23)11-12-27(25)4)28(5)13-7-6-8-14-28/h9-12,15-17H,6-8,13-14H2,1-2,4-5H3/q+1
InChIKeyKPVARXBNOOFRRP-UHFFFAOYSA-N
XLogP5.97
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.61
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637702
2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638266
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
CID 166054833
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 169300962
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 157061922

Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
The IUPAC name of 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium (CID 155637874) is 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
The canonical SMILES for 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium is [C-]#[N+]c1cc(C)c(C)c(-c2c3ccc([Si]4(C)CCCCC4)cc3cc[n+]2C)c1.
What is the InChIKey of 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
The InChIKey is KPVARXBNOOFRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2Si/c1-18-15-21(26-3)17-24(19(18)2)25-23-10-9-22(16-20(23)11-12-27(25)4)28(5)13-7-6-8-14-28/h9-12,15-17H,6-8,13-14H2,1-2,4-5H3/q+1.
What are the key properties of 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium has a molecular weight of 385.61 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium is sourced from PubChem (CID 155637874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).