3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

C27H22N+ — CID 140861435

IUPAC3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESCc1ccccc1-c1ccc2c([n+]1C)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C27H22N/c1-17-9-3-4-10-18(17)24-16-15-23-25-19-11-5-7-13-21(19)26(27(23)28(24)2)22-14-8-6-12-20(22)25/h3-16,25-26H,1-2H3/q+1
InChIKeyQAPHMDPHUMNVJU-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.47
Rot. Bonds1

About 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (PubChem CID 140861435) has the molecular formula C27H22N+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
PubChem CID140861435
Molecular FormulaC27H22N+
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Name3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESCc1ccccc1-c1ccc2c([n+]1C)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C27H22N/c1-17-9-3-4-10-18(17)24-16-15-23-25-19-11-5-7-13-21(19)26(27(23)28(24)2)22-14-8-6-12-20(22)25/h3-16,25-26H,1-2H3/q+1
InChIKeyQAPHMDPHUMNVJU-UHFFFAOYSA-N
XLogP5.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene with MolForge

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Related Compounds

1-methyl-4-(11-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-2-(2-methylphenyl)pyridin-1-ium
CID 140861442
1,5-dimethyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]pyridin-1-ium
CID 140944271
1-methyl-9-(2-methylphenyl)-9H-indeno[2,1-b]pyridin-1-ium
CID 123474758
1,3-dimethyl-6-(2-methylphenyl)-2-(2-methylpropyl)pyridin-1-ium
CID 164777978
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855
trimethyl-[1-methyl-6-(2-methylphenyl)-2-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 166010923
4-methyl-5-(2-methylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
CID 123169376
2,7-dimethyl-8-(3-methyl-6-aza-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl)-[1]benzofuro[2,3-b]pyridine;10-methyl-11-(2-methylphenyl)-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene;2,5,7-trimethyl-8-(3-methyl-6-aza-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(3-methyl-6-aza-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 159898699
4,5,11,12-tetramethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 4180281
5-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123794284
9-[2-(9H-fluoren-9-yl)-4-methylphenyl]-9H-fluorene
CID 174712275
6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404904

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The IUPAC name of 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (CID 140861435) is 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The canonical SMILES for 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is Cc1ccccc1-c1ccc2c([n+]1C)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The InChIKey is QAPHMDPHUMNVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N/c1-17-9-3-4-10-18(17)24-16-15-23-25-19-11-5-7-13-21(19)26(27(23)28(24)2)22-14-8-6-12-20(22)25/h3-16,25-26H,1-2H3/q+1.
What are the key properties of 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene has a molecular weight of 360.48 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 140861435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).