1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene

C34H56N2+2 — CID 3012472

IUPAC1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene
SMILESc1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C34H56N2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1/h21-22,25-26,29-32H,1-20,23-24,27-28H2/q+2
InChIKeyCVJGOXTUHXIHPC-UHFFFAOYSA-N
MW492.84 g/mol
LogP8.86
Rot. Bonds

About 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene

1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene (PubChem CID 3012472) has the molecular formula C34H56N2+2 and a molecular weight of 492.84 g/mol. Its IUPAC name is 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene.

Molecular Properties

Compound Name1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene
PubChem CID3012472
Molecular FormulaC34H56N2+2
Molecular Weight492.84 g/mol
Exact Mass492.44
IUPAC Name1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene
SMILESc1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C34H56N2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1/h21-22,25-26,29-32H,1-20,23-24,27-28H2/q+2
InChIKeyCVJGOXTUHXIHPC-UHFFFAOYSA-N
XLogP8.86
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene?
The IUPAC name of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene (CID 3012472) is 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene.
What is the SMILES notation for 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene?
The canonical SMILES for 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene is c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2.
What is the InChIKey of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene?
The InChIKey is CVJGOXTUHXIHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1/h21-22,25-26,29-32H,1-20,23-24,27-28H2/q+2.
What are the key properties of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene?
1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene has a molecular weight of 492.84 g/mol, XLogP of 8.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene is sourced from PubChem (CID 3012472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).