46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide

C44H36Br2N6O5 — CID 44578353

IUPAC46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide
SMILESCCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O.[Br-].[Br-]
InChIInChI=1S/C44H35N6O5.2BrH/c1-2-49-40-13-11-33-21-38(40)39-22-34(12-14-41(39)49)43(52)32-9-5-30(6-10-32)24-46-16-18-48(28-46)26-36-20-37(50(54)55)19-35(44(36)53)25-47-17-15-45(27-47)23-29-3-7-31(8-4-29)42(33)51;;/h3-22,27-28H,2,23-26H2,1H3;2*1H/q+1;;/p-1
InChIKeyTVYSUKHEJDLEHH-UHFFFAOYSA-M
MW888.62 g/mol
LogP0.58
Rot. Bonds2

About 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide

46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide (PubChem CID 44578353) has the molecular formula C44H36Br2N6O5 and a molecular weight of 888.62 g/mol. Its IUPAC name is 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide.

Molecular Properties

Compound Name46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide
PubChem CID44578353
Molecular FormulaC44H36Br2N6O5
Molecular Weight888.62 g/mol
Exact Mass886.11
IUPAC Name46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide
SMILESCCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O.[Br-].[Br-]
InChIInChI=1S/C44H35N6O5.2BrH/c1-2-49-40-13-11-33-21-38(40)39-22-34(12-14-41(39)49)43(52)32-9-5-30(6-10-32)24-46-16-18-48(28-46)26-36-20-37(50(54)55)19-35(44(36)53)25-47-17-15-45(27-47)23-29-3-7-31(8-4-29)42(33)51;;/h3-22,27-28H,2,23-26H2,1H3;2*1H/q+1;;/p-1
InChIKeyTVYSUKHEJDLEHH-UHFFFAOYSA-M
XLogP0.58
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500888.62
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide?
The IUPAC name of 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide (CID 44578353) is 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide.
What is the SMILES notation for 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide?
The canonical SMILES for 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O.[Br-].[Br-].
What is the InChIKey of 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide?
The InChIKey is TVYSUKHEJDLEHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H35N6O5.2BrH/c1-2-49-40-13-11-33-21-38(40)39-22-34(12-14-41(39)49)43(52)32-9-5-30(6-10-32)24-46-16-18-48(28-46)26-36-20-37(50(54)55)19-35(44(36)53)25-47-17-15-45(27-47)23-29-3-7-31(8-4-29)42(33)51;;/h3-22,27-28H,2,23-26H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide?
46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide has a molecular weight of 888.62 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 46-ethyl-41-hydroxy-26-nitro-22,30,46-triaza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27,31,33(40),35,38-nonadecaene-2,13-dione dibromide is sourced from PubChem (CID 44578353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).