6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium

C31H29N2O+ — CID 154615328

IUPAC6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1c(-c3c4ccc(CC5CCCC5)cc4cc[n+]3C)c(C)c(C)cc12
InChIInChI=1S/C31H29N2O/c1-19-15-27-26-12-10-24(32-3)18-28(26)34-31(27)29(20(19)2)30-25-11-9-22(16-21-7-5-6-8-21)17-23(25)13-14-33(30)4/h9-15,17-18,21H,5-8,16H2,1-2,4H3/q+1
InChIKeyPJDZXQZLJMBFMV-UHFFFAOYSA-N
MW445.59 g/mol
LogP8.13
Rot. Bonds3

About 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium

6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium (PubChem CID 154615328) has the molecular formula C31H29N2O+ and a molecular weight of 445.59 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
PubChem CID154615328
Molecular FormulaC31H29N2O+
Molecular Weight445.59 g/mol
Exact Mass445.23
IUPAC Name6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1c(-c3c4ccc(CC5CCCC5)cc4cc[n+]3C)c(C)c(C)cc12
InChIInChI=1S/C31H29N2O/c1-19-15-27-26-12-10-24(32-3)18-28(26)34-31(27)29(20(19)2)30-25-11-9-22(16-21-7-5-6-8-21)17-23(25)13-14-33(30)4/h9-15,17-18,21H,5-8,16H2,1-2,4H3/q+1
InChIKeyPJDZXQZLJMBFMV-UHFFFAOYSA-N
XLogP8.13
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 153464775
2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 158683158
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155637974
[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155638317
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164723037
3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459002
17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168733370
[2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane
CID 164808010
6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium
CID 158897566
4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505742

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium (CID 154615328) is 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium is [C-]#[N+]c1ccc2c(c1)oc1c(-c3c4ccc(CC5CCCC5)cc4cc[n+]3C)c(C)c(C)cc12.
What is the InChIKey of 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
The InChIKey is PJDZXQZLJMBFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O/c1-19-15-27-26-12-10-24(32-3)18-28(26)34-31(27)29(20(19)2)30-25-11-9-22(16-21-7-5-6-8-21)17-23(25)13-14-33(30)4/h9-15,17-18,21H,5-8,16H2,1-2,4H3/q+1.
What are the key properties of 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?
6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium has a molecular weight of 445.59 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 154615328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).