17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C29H26N3+ — CID 123934587

IUPAC17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCc1cc(C)c2c(n1)c1ccccc1n1c3cc(-c4c(C)cccc4C)ccc3[n+](C)c21
InChIInChI=1S/C29H26N3/c1-17-9-8-10-18(2)26(17)21-13-14-24-25(16-21)32-23-12-7-6-11-22(23)28-27(29(32)31(24)5)19(3)15-20(4)30-28/h6-16H,1-5H3/q+1
InChIKeyCGYFEZOGQSRPOB-UHFFFAOYSA-N
MW416.55 g/mol
LogP6.52
Rot. Bonds1

About 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 123934587) has the molecular formula C29H26N3+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID123934587
Molecular FormulaC29H26N3+
Molecular Weight416.55 g/mol
Exact Mass416.21
IUPAC Name17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCc1cc(C)c2c(n1)c1ccccc1n1c3cc(-c4c(C)cccc4C)ccc3[n+](C)c21
InChIInChI=1S/C29H26N3/c1-17-9-8-10-18(2)26(17)21-13-14-24-25(16-21)32-23-12-7-6-11-22(23)28-27(29(32)31(24)5)19(3)15-20(4)30-28/h6-16H,1-5H3/q+1
InChIKeyCGYFEZOGQSRPOB-UHFFFAOYSA-N
XLogP6.52
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene 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 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 123934587) is 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is Cc1cc(C)c2c(n1)c1ccccc1n1c3cc(-c4c(C)cccc4C)ccc3[n+](C)c21.
What is the InChIKey of 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is CGYFEZOGQSRPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N3/c1-17-9-8-10-18(2)26(17)21-13-14-24-25(16-21)32-23-12-7-6-11-22(23)28-27(29(32)31(24)5)19(3)15-20(4)30-28/h6-16H,1-5H3/q+1.
What are the key properties of 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 416.55 g/mol, XLogP of 6.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,6-dimethylphenyl)-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 123934587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).