15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide

C28H34I2N4 — CID 10604574

IUPAC15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide
SMILES[I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIInChI=1S/C28H32N4.2HI/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;;/h3-6,11-16,21-22H,1-2,7-10,17-20H2;2*1H/b29-25-,30-26+;;
InChIKeyQEMMYKBLSDOLQV-FEENBBHLSA-N
MW680.42 g/mol
LogP-0.55
Rot. Bonds

About 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide

15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide (PubChem CID 10604574) has the molecular formula C28H34I2N4 and a molecular weight of 680.42 g/mol. Its IUPAC name is 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide.

Molecular Properties

Compound Name15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide
PubChem CID10604574
Molecular FormulaC28H34I2N4
Molecular Weight680.42 g/mol
Exact Mass680.09
IUPAC Name15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide
SMILES[I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIInChI=1S/C28H32N4.2HI/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;;/h3-6,11-16,21-22H,1-2,7-10,17-20H2;2*1H/b29-25-,30-26+;;
InChIKeyQEMMYKBLSDOLQV-FEENBBHLSA-N
XLogP-0.55
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.42
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide?
The IUPAC name of 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide (CID 10604574) is 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide.
What is the SMILES notation for 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide?
The canonical SMILES for 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide is [I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1.
What is the InChIKey of 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide?
The InChIKey is QEMMYKBLSDOLQV-FEENBBHLSA-N. The full InChI is InChI=1S/C28H32N4.2HI/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;;/h3-6,11-16,21-22H,1-2,7-10,17-20H2;2*1H/b29-25-,30-26+;;.
What are the key properties of 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide?
15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide has a molecular weight of 680.42 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene diiodide is sourced from PubChem (CID 10604574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).