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

C21H18N3+ — CID 123199952

IUPAC3,11,21-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
SMILESCc1ccc2c3nccc(C)c3c3n(c2c1)c1ccccc1[n+]3C
InChIInChI=1S/C21H18N3/c1-13-8-9-15-18(12-13)24-17-7-5-4-6-16(17)23(3)21(24)19-14(2)10-11-22-20(15)19/h4-12H,1-3H3/q+1
InChIKeyZRJDKKRYPANOIN-UHFFFAOYSA-N
MW312.40 g/mol
LogP4.24
Rot. Bonds

About 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

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 (PubChem CID 123199952) has the molecular formula C21H18N3+ and a molecular weight of 312.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,11,21-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
PubChem CID123199952
Molecular FormulaC21H18N3+
Molecular Weight312.40 g/mol
Exact Mass312.15
IUPAC Name3,11,21-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
SMILESCc1ccc2c3nccc(C)c3c3n(c2c1)c1ccccc1[n+]3C
InChIInChI=1S/C21H18N3/c1-13-8-9-15-18(12-13)24-17-7-5-4-6-16(17)23(3)21(24)19-14(2)10-11-22-20(15)19/h4-12H,1-3H3/q+1
InChIKeyZRJDKKRYPANOIN-UHFFFAOYSA-N
XLogP4.24
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 54.24
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 3,11,21-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3nccc(C)c3c3n(c2c1)c1ccccc1[n+]3C.
What is the InChIKey of 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?
The InChIKey is ZRJDKKRYPANOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N3/c1-13-8-9-15-18(12-13)24-17-7-5-4-6-16(17)23(3)21(24)19-14(2)10-11-22-20(15)19/h4-12H,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 312.40 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123199952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).