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

C22H20N+ — CID 132507528

IUPAC13-methyl-13-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
SMILESC[n+]1ccc2c(c1)C1Cc3ccccc3CC2c2ccccc21
InChIInChI=1S/C22H20N/c1-23-11-10-19-20-12-15-6-2-3-7-16(15)13-21(22(19)14-23)18-9-5-4-8-17(18)20/h2-11,14,20-21H,12-13H2,1H3/q+1
InChIKeyKMPOSEMVQLSDTI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.89
Rot. Bonds

About 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

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 (PubChem CID 132507528) has the molecular formula C22H20N+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-methyl-13-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
PubChem CID132507528
Molecular FormulaC22H20N+
Molecular Weight298.41 g/mol
Exact Mass298.16
IUPAC Name13-methyl-13-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
SMILESC[n+]1ccc2c(c1)C1Cc3ccccc3CC2c2ccccc21
InChIInChI=1S/C22H20N/c1-23-11-10-19-20-12-15-6-2-3-7-16(15)13-21(22(19)14-23)18-9-5-4-8-17(18)20/h2-11,14,20-21H,12-13H2,1H3/q+1
InChIKeyKMPOSEMVQLSDTI-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 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 with MolForge

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Related Compounds

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
2,6-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium
CID 123478653
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
(1R,2R)-1-N,1-N-dimethyl-2,3-dihydro-1H-indene-1,2-diamine
CID 58717461
(1S)-1-bromo-2,3-dihydro-1H-inden-2-amine
CID 142687946
methane;2-methyl-2,3-dihydro-1H-indene
CID 142040721
(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 122155821
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
2,3-dihydro-1H-indene-1,2-diamine
CID 10986398
1-methyl-2,3-dihydro-1H-indene-2-sulfonyl chloride
CID 164654698
2,3-dihydro-1H-inden-2-amine;ethane
CID 142154792
CID 173493835
CID 173493835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1ccc2c(c1)C1Cc3ccccc3CC2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is KMPOSEMVQLSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N/c1-23-11-10-19-20-12-15-6-2-3-7-16(15)13-21(22(19)14-23)18-9-5-4-8-17(18)20/h2-11,14,20-21H,12-13H2,1H3/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 132507528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).