18-oxa-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

C27H32I2N4O — CID 67722872

IUPAC18-oxa-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
SMILES[I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCOCCN1
InChIInChI=1S/C27H30N4O.2HI/c1-6-16-30-18-12-24(22-8-2-4-10-26(22)30)28-14-20-32-21-15-29-25-13-19-31(17-7-1)27-11-5-3-9-23(25)27;;/h2-5,8-13,18-19H,1,6-7,14-17,20-21H2;2*1H/b28-24-,29-25+;;
InChIKeyOTCBACYKWGAVRN-QIBHOWIDSA-N
MW682.39 g/mol
LogP-1.70
Rot. Bonds

About 18-oxa-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

18-oxa-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 67722872) has the molecular formula C27H32I2N4O and a molecular weight of 682.39 g/mol. Its IUPAC name is 18-oxa-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 Name18-oxa-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 CID67722872
Molecular FormulaC27H32I2N4O
Molecular Weight682.39 g/mol
Exact Mass682.07
IUPAC Name18-oxa-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
SMILES[I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCOCCN1
InChIInChI=1S/C27H30N4O.2HI/c1-6-16-30-18-12-24(22-8-2-4-10-26(22)30)28-14-20-32-21-15-29-25-13-19-31(17-7-1)27-11-5-3-9-23(25)27;;/h2-5,8-13,18-19H,1,6-7,14-17,20-21H2;2*1H/b28-24-,29-25+;;
InChIKeyOTCBACYKWGAVRN-QIBHOWIDSA-N
XLogP-1.70
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.39
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-oxa-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 18-oxa-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 67722872) is 18-oxa-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 18-oxa-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 18-oxa-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)NCCOCCN1.
What is the InChIKey of 18-oxa-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 OTCBACYKWGAVRN-QIBHOWIDSA-N. The full InChI is InChI=1S/C27H30N4O.2HI/c1-6-16-30-18-12-24(22-8-2-4-10-26(22)30)28-14-20-32-21-15-29-25-13-19-31(17-7-1)27-11-5-3-9-23(25)27;;/h2-5,8-13,18-19H,1,6-7,14-17,20-21H2;2*1H/b28-24-,29-25+;;.
What are the key properties of 18-oxa-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?
18-oxa-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 682.39 g/mol, XLogP of -1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxa-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 67722872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).