12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene

C22H20N+ — CID 102363413

IUPAC12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
SMILESC[n+]1cccc2c1C1Cc3ccccc3CC2c2ccccc21
InChIInChI=1S/C22H20N/c1-23-12-6-11-19-20-13-15-7-2-3-8-16(15)14-21(22(19)23)18-10-5-4-9-17(18)20/h2-12,20-21H,13-14H2,1H3/q+1
InChIKeyNFSWAAJGNZRSOY-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.89
Rot. Bonds

About 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene

12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene (PubChem CID 102363413) has the molecular formula C22H20N+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene.

Molecular Properties

Compound Name12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
PubChem CID102363413
Molecular FormulaC22H20N+
Molecular Weight298.41 g/mol
Exact Mass298.16
IUPAC Name12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
SMILESC[n+]1cccc2c1C1Cc3ccccc3CC2c2ccccc21
InChIInChI=1S/C22H20N/c1-23-12-6-11-19-20-13-15-7-2-3-8-16(15)14-21(22(19)23)18-10-5-4-9-17(18)20/h2-12,20-21H,13-14H2,1H3/q+1
InChIKeyNFSWAAJGNZRSOY-UHFFFAOYSA-N
XLogP3.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene with MolForge

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Related Compounds

13-methyl-13-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
CID 132507528
1-methyl-9-(2-methylphenyl)-9H-indeno[2,1-b]pyridin-1-ium
CID 123474758
12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
CID 132582415
methane;2-methyl-2,3-dihydro-1H-indene
CID 142040721
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
2,3-dihydro-1H-inden-2-amine;ethane
CID 142154792
1-(2-cyclohexylphenyl)-1,2-dihydroacenaphthylene
CID 174425493
(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole
CID 11355770
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
2,3-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 23532958
bicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 2753029
7-bicyclo[4.2.0]octa-1,3,5-trienylazanium
CID 4235727

Frequently Asked Questions

What is the IUPAC name of 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene?
The IUPAC name of 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene (CID 102363413) is 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene.
What is the SMILES notation for 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene?
The canonical SMILES for 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene is C[n+]1cccc2c1C1Cc3ccccc3CC2c2ccccc21.
What is the InChIKey of 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene?
The InChIKey is NFSWAAJGNZRSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N/c1-23-12-6-11-19-20-13-15-7-2-3-8-16(15)14-21(22(19)23)18-10-5-4-9-17(18)20/h2-12,20-21H,13-14H2,1H3/q+1.
What are the key properties of 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene?
12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene has a molecular weight of 298.41 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene is sourced from PubChem (CID 102363413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).