4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene

C19H16N3+ — CID 159791463

IUPAC4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene
SMILESCc1cccc2nc3n(c12)-c1c(ccc2ccc[n+](C)c12)C3
InChIInChI=1S/C19H16N3/c1-12-5-3-7-15-17(12)22-16(20-15)11-14-9-8-13-6-4-10-21(2)18(13)19(14)22/h3-10H,11H2,1-2H3/q+1
InChIKeyKYKLJLPUCWNAEE-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.22
Rot. Bonds

About 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene

4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene (PubChem CID 159791463) has the molecular formula C19H16N3+ and a molecular weight of 286.36 g/mol. Its IUPAC name is 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene.

Molecular Properties

Compound Name4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene
PubChem CID159791463
Molecular FormulaC19H16N3+
Molecular Weight286.36 g/mol
Exact Mass286.13
IUPAC Name4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene
SMILESCc1cccc2nc3n(c12)-c1c(ccc2ccc[n+](C)c12)C3
InChIInChI=1S/C19H16N3/c1-12-5-3-7-15-17(12)22-16(20-15)11-14-9-8-13-6-4-10-21(2)18(13)19(14)22/h3-10H,11H2,1-2H3/q+1
InChIKeyKYKLJLPUCWNAEE-UHFFFAOYSA-N
XLogP3.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene?
The IUPAC name of 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene (CID 159791463) is 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene.
What is the SMILES notation for 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene?
The canonical SMILES for 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene is Cc1cccc2nc3n(c12)-c1c(ccc2ccc[n+](C)c12)C3.
What is the InChIKey of 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene?
The InChIKey is KYKLJLPUCWNAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3/c1-12-5-3-7-15-17(12)22-16(20-15)11-14-9-8-13-6-4-10-21(2)18(13)19(14)22/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene?
4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene has a molecular weight of 286.36 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-dimethyl-2,9-diaza-19-azoniapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15(20),16,18-nonaene is sourced from PubChem (CID 159791463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).