38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide

C35H32Br2N4O — CID 10508773

IUPAC38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide
SMILESCOc1c2cccc1C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2.[Br-].[Br-]
InChIInChI=1S/C35H30N4O.2BrH/c1-40-35-27-7-6-8-28(35)24-39-20-18-32(30-10-3-5-12-34(30)39)37-22-26-15-13-25(14-16-26)21-36-31-17-19-38(23-27)33-11-4-2-9-29(31)33;;/h2-20H,21-24H2,1H3;2*1H/b36-31-,37-32+;;
InChIKeyMNKDKHJXHSSQDF-AWTJSHMJSA-N
MW684.48 g/mol
LogP0.22
Rot. Bonds1

About 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide

38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide (PubChem CID 10508773) has the molecular formula C35H32Br2N4O and a molecular weight of 684.48 g/mol. Its IUPAC name is 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide.

Molecular Properties

Compound Name38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide
PubChem CID10508773
Molecular FormulaC35H32Br2N4O
Molecular Weight684.48 g/mol
Exact Mass682.09
IUPAC Name38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide
SMILESCOc1c2cccc1C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2.[Br-].[Br-]
InChIInChI=1S/C35H30N4O.2BrH/c1-40-35-27-7-6-8-28(35)24-39-20-18-32(30-10-3-5-12-34(30)39)37-22-26-15-13-25(14-16-26)21-36-31-17-19-38(23-27)33-11-4-2-9-29(31)33;;/h2-20H,21-24H2,1H3;2*1H/b36-31-,37-32+;;
InChIKeyMNKDKHJXHSSQDF-AWTJSHMJSA-N
XLogP0.22
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.48
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide?
The IUPAC name of 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide (CID 10508773) is 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide.
What is the SMILES notation for 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide?
The canonical SMILES for 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide is COc1c2cccc1C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2.[Br-].[Br-].
What is the InChIKey of 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide?
The InChIKey is MNKDKHJXHSSQDF-AWTJSHMJSA-N. The full InChI is InChI=1S/C35H30N4O.2BrH/c1-40-35-27-7-6-8-28(35)24-39-20-18-32(30-10-3-5-12-34(30)39)37-22-26-15-13-25(14-16-26)21-36-31-17-19-38(23-27)33-11-4-2-9-29(31)33;;/h2-20H,21-24H2,1H3;2*1H/b36-31-,37-32+;;.
What are the key properties of 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide?
38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide has a molecular weight of 684.48 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene dibromide is sourced from PubChem (CID 10508773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).