1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

C17H12N3+ — CID 159271859

IUPAC1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
SMILESc1cc2c3c(c1)c1ccnc4c1n1c(c[n+](c31)C2)CC4
InChIInChI=1S/C17H12N3/c1-2-10-8-19-9-11-4-5-14-16-13(6-7-18-14)12(3-1)15(10)17(19)20(11)16/h1-3,6-7,9H,4-5,8H2/q+1
InChIKeySOSAMRNMXGIUBE-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.39
Rot. Bonds

About 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (PubChem CID 159271859) has the molecular formula C17H12N3+ and a molecular weight of 258.30 g/mol. Its IUPAC name is 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

Molecular Properties

Compound Name1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
PubChem CID159271859
Molecular FormulaC17H12N3+
Molecular Weight258.30 g/mol
Exact Mass258.10
IUPAC Name1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
SMILESc1cc2c3c(c1)c1ccnc4c1n1c(c[n+](c31)C2)CC4
InChIInChI=1S/C17H12N3/c1-2-10-8-19-9-11-4-5-14-16-13(6-7-18-14)12(3-1)15(10)17(19)20(11)16/h1-3,6-7,9H,4-5,8H2/q+1
InChIKeySOSAMRNMXGIUBE-UHFFFAOYSA-N
XLogP2.39
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.39
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 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene with MolForge

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Related Compounds

13,13-dimethyl-1-aza-10-azonia-13-silahexacyclo[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 157199849
1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene
CID 167116322
4-azatricyclo[5.4.0.03,8]undeca-1(7),3,5,8,10-pentaene
CID 45079891
3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene
CID 59365920
CID 160923282
CID 160923282
9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane
CID 144958721
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
8-oxido-14-aza-8-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene
CID 122375454
11-methyl-10,18-diaza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene
CID 157349293
4,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 12733822
2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene
CID 158524296
1,8,9-trimethylpyrido[3,4-b]indole
CID 139321936

Frequently Asked Questions

What is the IUPAC name of 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?
The IUPAC name of 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (CID 159271859) is 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.
What is the SMILES notation for 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?
The canonical SMILES for 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is c1cc2c3c(c1)c1ccnc4c1n1c(c[n+](c31)C2)CC4.
What is the InChIKey of 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?
The InChIKey is SOSAMRNMXGIUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N3/c1-2-10-8-19-9-11-4-5-14-16-13(6-7-18-14)12(3-1)15(10)17(19)20(11)16/h1-3,6-7,9H,4-5,8H2/q+1.
What are the key properties of 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?
1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene has a molecular weight of 258.30 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-diaza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is sourced from PubChem (CID 159271859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).