19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene

C22H22N2+2 — CID 123977347

IUPAC19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene
SMILESCCC1(CC)C[n+]2cccc3ccc4ccc5ccc[n+]1c5c4c32
InChIInChI=1S/C22H22N2/c1-3-22(4-2)15-23-13-5-7-17-11-9-16-10-12-18-8-6-14-24(22)21(18)19(16)20(17)23/h5-14H,3-4,15H2,1-2H3/q+2
InChIKeyHRMDWGDMPYYSBC-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.25
Rot. Bonds2

About 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene

19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene (PubChem CID 123977347) has the molecular formula C22H22N2+2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene.

Molecular Properties

Compound Name19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene
PubChem CID123977347
Molecular FormulaC22H22N2+2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene
SMILESCCC1(CC)C[n+]2cccc3ccc4ccc5ccc[n+]1c5c4c32
InChIInChI=1S/C22H22N2/c1-3-22(4-2)15-23-13-5-7-17-11-9-16-10-12-18-8-6-14-24(22)21(18)19(16)20(17)23/h5-14H,3-4,15H2,1-2H3/q+2
InChIKeyHRMDWGDMPYYSBC-UHFFFAOYSA-N
XLogP4.25
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene with MolForge

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Related Compounds

2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene
CID 123990702
6,28-diazonianonacyclo[16.12.0.02,6.02,28.03,16.04,13.05,10.021,30.024,29]triaconta-1(18),3(16),4(13),5(10),6,8,11,14,19,21(30),22,24(29),25,27-tetradecaene
CID 158761818
2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
CID 123641933
5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
CID 22968814
azane;propane;pyrene
CID 87370632
9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
CID 91116565
9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
CID 59795578
13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene
CID 123464616
dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate
CID 139117302
11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one
CID 13240441
1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane
CID 158514137
CID 174552080
CID 174552080

Frequently Asked Questions

What is the IUPAC name of 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene?
The IUPAC name of 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene (CID 123977347) is 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene.
What is the SMILES notation for 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene?
The canonical SMILES for 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene is CCC1(CC)C[n+]2cccc3ccc4ccc5ccc[n+]1c5c4c32.
What is the InChIKey of 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene?
The InChIKey is HRMDWGDMPYYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-3-22(4-2)15-23-13-5-7-17-11-9-16-10-12-18-8-6-14-24(22)21(18)19(16)20(17)23/h5-14H,3-4,15H2,1-2H3/q+2.
What are the key properties of 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene?
19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene has a molecular weight of 314.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene is sourced from PubChem (CID 123977347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).