4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C23H22N+ — CID 168752236

IUPAC4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCCC(C)(C)c1ccc2c(c1)C1c3ccccc3-c3cccc-2[n+]31
InChIInChI=1S/C23H22N/c1-4-23(2,3)15-12-13-17-19(14-15)22-18-9-6-5-8-16(18)20-10-7-11-21(17)24(20)22/h5-14,22H,4H2,1-3H3/q+1
InChIKeyHAHSMZKAPFOMDC-UHFFFAOYSA-N
MW312.44 g/mol
LogP5.26
Rot. Bonds2

About 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 168752236) has the molecular formula C23H22N+ and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
PubChem CID168752236
Molecular FormulaC23H22N+
Molecular Weight312.44 g/mol
Exact Mass312.17
IUPAC Name4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCCC(C)(C)c1ccc2c(c1)C1c3ccccc3-c3cccc-2[n+]31
InChIInChI=1S/C23H22N/c1-4-23(2,3)15-12-13-17-19(14-15)22-18-9-6-5-8-16(18)20-10-7-11-21(17)24(20)22/h5-14,22H,4H2,1-3H3/q+1
InChIKeyHAHSMZKAPFOMDC-UHFFFAOYSA-N
XLogP5.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 168752236) is 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is CCC(C)(C)c1ccc2c(c1)C1c3ccccc3-c3cccc-2[n+]31.
What is the InChIKey of 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The InChIKey is HAHSMZKAPFOMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N/c1-4-23(2,3)15-12-13-17-19(14-15)22-18-9-6-5-8-16(18)20-10-7-11-21(17)24(20)22/h5-14,22H,4H2,1-3H3/q+1.
What are the key properties of 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 312.44 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-19-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 168752236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).