3,21-dimethyl-10,14-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

C20H16N3+ — CID 148752154

IUPAC3,21-dimethyl-10,14-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
SMILESCc1cccc2c3cnccc3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C20H16N3/c1-13-6-5-7-14-15-12-21-11-10-16(15)23-18-9-4-3-8-17(18)22(2)20(23)19(13)14/h3-12H,1-2H3/q+1
InChIKeyLQRBYUILPLOIAT-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.93
Rot. Bonds

About 3,21-dimethyl-10,14-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

3,21-dimethyl-10,14-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 148752154) has the molecular formula C20H16N3+ and a molecular weight of 298.37 g/mol. Its IUPAC name is 3,21-dimethyl-10,14-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 Name3,21-dimethyl-10,14-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 CID148752154
Molecular FormulaC20H16N3+
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name3,21-dimethyl-10,14-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
SMILESCc1cccc2c3cnccc3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C20H16N3/c1-13-6-5-7-14-15-12-21-11-10-16(15)23-18-9-4-3-8-17(18)22(2)20(23)19(13)14/h3-12H,1-2H3/q+1
InChIKeyLQRBYUILPLOIAT-UHFFFAOYSA-N
XLogP3.93
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.93
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 3,21-dimethyl-10,14-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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Related Compounds

13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene
CID 162283106
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
24-oxa-13,17,31,35-tetraza-6,42-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene
CID 158129467
11,14-dimethyl-22-oxa-4-aza-11-azonianonacyclo[19.15.0.03,19.04,12.05,10.013,18.023,36.025,34.028,33]hexatriaconta-1,3(19),5,7,9,11,13,15,17,20,23(36),24,26,28,30,32,34-heptadecaene
CID 176753007
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
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
13,16-dimethyl-31-oxa-2-aza-16-azoniaoctacyclo[15.15.0.02,15.03,8.09,14.020,32.021,30.022,27]dotriaconta-1(17),3,5,7,9,11,13,15,18,20(32),21(30),22,24,26,28-pentadecaene
CID 177124526
1,3-dimethyl-2-(2-methylphenyl)pyrrolo[3,2-c]pyridine
CID 101004021
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
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

Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-10,14-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 3,21-dimethyl-10,14-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 148752154) is 3,21-dimethyl-10,14-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 3,21-dimethyl-10,14-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 3,21-dimethyl-10,14-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 Cc1cccc2c3cnccc3n3c4ccccc4[n+](C)c3c12.
What is the InChIKey of 3,21-dimethyl-10,14-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 LQRBYUILPLOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N3/c1-13-6-5-7-14-15-12-21-11-10-16(15)23-18-9-4-3-8-17(18)22(2)20(23)19(13)14/h3-12H,1-2H3/q+1.
What are the key properties of 3,21-dimethyl-10,14-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?
3,21-dimethyl-10,14-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 298.37 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dimethyl-10,14-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 148752154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).