13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene

C18H14N2+2 — CID 159035687

IUPAC13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene
SMILESC[n+]1ccc2c3c1c1ccccc1c1ccc[n+](c13)C2
InChIInChI=1S/C18H14N2/c1-19-10-8-12-11-20-9-4-7-15-13-5-2-3-6-14(13)17(19)16(12)18(15)20/h2-10H,11H2,1H3/q+2
InChIKeyYOXKQTUIPZTFQR-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.62
Rot. Bonds

About 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene

13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene (PubChem CID 159035687) has the molecular formula C18H14N2+2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene
PubChem CID159035687
Molecular FormulaC18H14N2+2
Molecular Weight258.32 g/mol
Exact Mass258.11
IUPAC Name13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene
SMILESC[n+]1ccc2c3c1c1ccccc1c1ccc[n+](c13)C2
InChIInChI=1S/C18H14N2/c1-19-10-8-12-11-20-9-4-7-15-13-5-2-3-6-14(13)17(19)16(12)18(15)20/h2-10H,11H2,1H3/q+2
InChIKeyYOXKQTUIPZTFQR-UHFFFAOYSA-N
XLogP2.62
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.62
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'}

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Related Compounds

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CID 123562585
9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
CID 59795578
ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium
CID 158329451
13,13,14,14,18-pentamethyl-1,5-diaza-10,18-diazoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene
CID 159703702
ethane;pentakis(hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene)
CID 162231469
6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170235742
hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene;methanethiol
CID 159766512
14,14-diphenyl-1-aza-7-azonia-14-germahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 161058042
11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one
CID 13240441
2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene
CID 159004332
1-methyl-2-(1-methyltriphenylen-2-yl)pyridin-1-ium
CID 159416367
nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
CID 162412244

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene?
The IUPAC name of 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene (CID 159035687) is 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene.
What is the SMILES notation for 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene?
The canonical SMILES for 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene is C[n+]1ccc2c3c1c1ccccc1c1ccc[n+](c13)C2.
What is the InChIKey of 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene?
The InChIKey is YOXKQTUIPZTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2/c1-19-10-8-12-11-20-9-4-7-15-13-5-2-3-6-14(13)17(19)16(12)18(15)20/h2-10H,11H2,1H3/q+2.
What are the key properties of 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene?
13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene has a molecular weight of 258.32 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1,13-diazoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaene is sourced from PubChem (CID 159035687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).