1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene

C43H51N10+3 — CID 59760398

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene
SMILESc1cc[n+](CCCn2cc[n+](CCC[n+]3cccc(/N=N/c4cc5c6c(c4)CCCN6CCC5)c3)c2)c(/N=N/c2cc3c4c(c2)CCCN4CCC3)c1
InChIInChI=1S/C43H51N10/c1-2-20-51(41(15-1)47-46-40-30-36-12-5-23-53-24-6-13-37(31-40)43(36)53)25-9-19-50-27-26-49(33-50)18-8-17-48-16-7-14-38(32-48)44-45-39-28-34-10-3-21-52-22-4-11-35(29-39)42(34)52/h1-2,7,14-16,20,26-33H,3-6,8-13,17-19,21-25H2/q+3/b45-44+
InChIKeyRSKZDDJDOCFWHI-JQOKOOLQSA-N
MW707.95 g/mol
LogP7.76
Rot. Bonds12

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene (PubChem CID 59760398) has the molecular formula C43H51N10+3 and a molecular weight of 707.95 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene
PubChem CID59760398
Molecular FormulaC43H51N10+3
Molecular Weight707.95 g/mol
Exact Mass707.43
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene
SMILESc1cc[n+](CCCn2cc[n+](CCC[n+]3cccc(/N=N/c4cc5c6c(c4)CCCN6CCC5)c3)c2)c(/N=N/c2cc3c4c(c2)CCCN4CCC3)c1
InChIInChI=1S/C43H51N10/c1-2-20-51(41(15-1)47-46-40-30-36-12-5-23-53-24-6-13-37(31-40)43(36)53)25-9-19-50-27-26-49(33-50)18-8-17-48-16-7-14-38(32-48)44-45-39-28-34-10-3-21-52-22-4-11-35(29-39)42(34)52/h1-2,7,14-16,20,26-33H,3-6,8-13,17-19,21-25H2/q+3/b45-44+
InChIKeyRSKZDDJDOCFWHI-JQOKOOLQSA-N
XLogP7.76
TPSA72.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene (CID 59760398) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene is c1cc[n+](CCCn2cc[n+](CCC[n+]3cccc(/N=N/c4cc5c6c(c4)CCCN6CCC5)c3)c2)c(/N=N/c2cc3c4c(c2)CCCN4CCC3)c1.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene?
The InChIKey is RSKZDDJDOCFWHI-JQOKOOLQSA-N. The full InChI is InChI=1S/C43H51N10/c1-2-20-51(41(15-1)47-46-40-30-36-12-5-23-53-24-6-13-37(31-40)43(36)53)25-9-19-50-27-26-49(33-50)18-8-17-48-16-7-14-38(32-48)44-45-39-28-34-10-3-21-52-22-4-11-35(29-39)42(34)52/h1-2,7,14-16,20,26-33H,3-6,8-13,17-19,21-25H2/q+3/b45-44+.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene has a molecular weight of 707.95 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[1-[3-[3-[3-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)pyridin-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]diazene is sourced from PubChem (CID 59760398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).