3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C22H20N3+ — CID 123442180

IUPAC3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCc1ccc2c(c1)n1c3c(C)cccc3c3nccc(C)c3c1[n+]2C
InChIInChI=1S/C22H20N3/c1-13-8-9-17-18(12-13)25-21-15(3)6-5-7-16(21)20-19(22(25)24(17)4)14(2)10-11-23-20/h5-12H,1-4H3/q+1
InChIKeyCJLQHWBXZDUMSD-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.54
Rot. Bonds

About 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 123442180) has the molecular formula C22H20N3+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID123442180
Molecular FormulaC22H20N3+
Molecular Weight326.42 g/mol
Exact Mass326.17
IUPAC Name3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCc1ccc2c(c1)n1c3c(C)cccc3c3nccc(C)c3c1[n+]2C
InChIInChI=1S/C22H20N3/c1-13-8-9-17-18(12-13)25-21-15(3)6-5-7-16(21)20-19(22(25)24(17)4)14(2)10-11-23-20/h5-12H,1-4H3/q+1
InChIKeyCJLQHWBXZDUMSD-UHFFFAOYSA-N
XLogP4.54
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.54
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 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(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

Related Compounds

3,11,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123199952
3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123587888
12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123719892
10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123255845
3,21-dimethyl-17,18-di(propan-2-yl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 123506275
11,12-bis(2,2-dimethylpropyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123581693
9,17-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 123522762
9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 123802830
10,16-dicyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123346463
10,16-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 123289307
10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 123181741
9,17-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 123885208

Frequently Asked Questions

What is the IUPAC name of 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 123442180) is 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is Cc1ccc2c(c1)n1c3c(C)cccc3c3nccc(C)c3c1[n+]2C.
What is the InChIKey of 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is CJLQHWBXZDUMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3/c1-13-8-9-17-18(12-13)25-21-15(3)6-5-7-16(21)20-19(22(25)24(17)4)14(2)10-11-23-20/h5-12H,1-4H3/q+1.
What are the key properties of 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 326.42 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,17,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 123442180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).