4,18-dioxa-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;dibromide;hydrate

C26H32Br2N4O3 — CID 73348943

IUPAC4,18-dioxa-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;dibromide;hydrate
SMILESO.[Br-].[Br-].c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCOCCN1
InChIInChI=1S/C26H28N4O2.2BrH.H2O/c1-3-7-25-21(5-1)23-9-13-29(25)15-19-32-20-16-30-14-10-24(22-6-2-4-8-26(22)30)28-12-18-31-17-11-27-23;;;/h1-10,13-14H,11-12,15-20H2;2*1H;1H2/b27-23-,28-24+;;;
InChIKeyBEMLGAHIOGQORW-AJGMVJJRSA-N
MW608.38 g/mol
LogP-3.68
Rot. Bonds

About 4,18-dioxa-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;dibromide;hydrate

4,18-dioxa-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;dibromide;hydrate (PubChem CID 73348943) has the molecular formula C26H32Br2N4O3 and a molecular weight of 608.38 g/mol. Its IUPAC name is 4,18-dioxa-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;dibromide;hydrate.

Molecular Properties

Compound Name4,18-dioxa-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;dibromide;hydrate
PubChem CID73348943
Molecular FormulaC26H32Br2N4O3
Molecular Weight608.38 g/mol
Exact Mass606.08
IUPAC Name4,18-dioxa-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;dibromide;hydrate
SMILESO.[Br-].[Br-].c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCOCCN1
InChIInChI=1S/C26H28N4O2.2BrH.H2O/c1-3-7-25-21(5-1)23-9-13-29(25)15-19-32-20-16-30-14-10-24(22-6-2-4-8-26(22)30)28-12-18-31-17-11-27-23;;;/h1-10,13-14H,11-12,15-20H2;2*1H;1H2/b27-23-,28-24+;;;
InChIKeyBEMLGAHIOGQORW-AJGMVJJRSA-N
XLogP-3.68
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.38
LogP ≤ 5-3.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,18-dioxa-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;dibromide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,18-dioxa-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;dibromide;hydrate?
The IUPAC name of 4,18-dioxa-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;dibromide;hydrate (CID 73348943) is 4,18-dioxa-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;dibromide;hydrate.
What is the SMILES notation for 4,18-dioxa-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;dibromide;hydrate?
The canonical SMILES for 4,18-dioxa-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;dibromide;hydrate is O.[Br-].[Br-].c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCOCCN1.
What is the InChIKey of 4,18-dioxa-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;dibromide;hydrate?
The InChIKey is BEMLGAHIOGQORW-AJGMVJJRSA-N. The full InChI is InChI=1S/C26H28N4O2.2BrH.H2O/c1-3-7-25-21(5-1)23-9-13-29(25)15-19-32-20-16-30-14-10-24(22-6-2-4-8-26(22)30)28-12-18-31-17-11-27-23;;;/h1-10,13-14H,11-12,15-20H2;2*1H;1H2/b27-23-,28-24+;;;.
What are the key properties of 4,18-dioxa-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;dibromide;hydrate?
4,18-dioxa-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;dibromide;hydrate has a molecular weight of 608.38 g/mol, XLogP of -3.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-dioxa-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;dibromide;hydrate is sourced from PubChem (CID 73348943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).