7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile

C27H29N2O+ — CID 170253885

IUPAC7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile
SMILESCc1cc(CC(C)C)c2c(oc3c(C(C)C)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H29N2O/c1-16(2)13-20-14-18(5)24(22-9-7-8-12-29(22)6)27-25(20)21-11-10-19(15-28)23(17(3)4)26(21)30-27/h7-12,14,16-17H,13H2,1-6H3/q+1
InChIKeyBEZXEXWFMSIGTQ-UHFFFAOYSA-N
MW397.54 g/mol
LogP6.58
Rot. Bonds4

About 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile

7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile (PubChem CID 170253885) has the molecular formula C27H29N2O+ and a molecular weight of 397.54 g/mol. Its IUPAC name is 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile
PubChem CID170253885
Molecular FormulaC27H29N2O+
Molecular Weight397.54 g/mol
Exact Mass397.23
IUPAC Name7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile
SMILESCc1cc(CC(C)C)c2c(oc3c(C(C)C)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H29N2O/c1-16(2)13-20-14-18(5)24(22-9-7-8-12-29(22)6)27-25(20)21-11-10-19(15-28)23(17(3)4)26(21)30-27/h7-12,14,16-17H,13H2,1-6H3/q+1
InChIKeyBEZXEXWFMSIGTQ-UHFFFAOYSA-N
XLogP6.58
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622
4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616164
7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile
CID 170253621
2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
CID 170252514
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile (CID 170253885) is 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile is Cc1cc(CC(C)C)c2c(oc3c(C(C)C)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile?
The InChIKey is BEZXEXWFMSIGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O/c1-16(2)13-20-14-18(5)24(22-9-7-8-12-29(22)6)27-25(20)21-11-10-19(15-28)23(17(3)4)26(21)30-27/h7-12,14,16-17H,13H2,1-6H3/q+1.
What are the key properties of 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile?
7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile has a molecular weight of 397.54 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 170253885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).