[(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate

C34H26Br4N4O14S2 — CID 91934645

About [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate

[(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate (PubChem CID 91934645) has the molecular formula C34H26Br4N4O14S2 and a molecular weight of 1098.35 g/mol. Its IUPAC name is [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate
• PubChem CID: 91934645
• Molecular Formula: C34H26Br4N4O14S2
• Molecular Weight: 1098.35 g/mol
• Exact Mass: 1093.76
• IUPAC Name: [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate
• SMILES: O=NC1Cc2cc(Br)c(OS(=O)(=O)O)c(c2)Oc2ccc(cc2Br)CC(N=O)C(=O)NCCc2cc(Br)c(OS(=O)(=O)O)c(c2)Oc2ccc(cc2Br)/C=C/NC1=O
• InChI: InChI=1S/C34H26Br4N4O14S2/c35-21-9-17-1-3-27(21)53-29-15-19(11-23(37)31(29)55-57(47,48)49)6-8-40-33(43)25(41-45)13-18-2-4-28(22(36)10-18)54-30-16-20(12-24(38)32(30)56-58(50,51)52)14-26(42-46)34(44)39-7-5-17/h1-5,7,9-12,15-16,25-26H,6,8,13-14H2,(H,39,44)(H,40,43)(H,47,48,49)(H,50,51,52)/b7-5+
• InChIKey: CEGDQLZCWLTIMH-FNORWQNLSA-N
• XLogP: 7.50
• TPSA: 262.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.35
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate?

The IUPAC name of [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate (CID 91934645) is [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate.

What is the SMILES notation for [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate?

The canonical SMILES for [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate is O=NC1Cc2cc(Br)c(OS(=O)(=O)O)c(c2)Oc2ccc(cc2Br)CC(N=O)C(=O)NCCc2cc(Br)c(OS(=O)(=O)O)c(c2)Oc2ccc(cc2Br)/C=C/NC1=O.

What is the InChIKey of [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate?

The InChIKey is CEGDQLZCWLTIMH-FNORWQNLSA-N. The full InChI is InChI=1S/C34H26Br4N4O14S2/c35-21-9-17-1-3-27(21)53-29-15-19(11-23(37)31(29)55-57(47,48)49)6-8-40-33(43)25(41-45)13-18-2-4-28(22(36)10-18)54-30-16-20(12-24(38)32(30)56-58(50,51)52)14-26(42-46)34(44)39-7-5-17/h1-5,7,9-12,15-16,25-26H,6,8,13-14H2,(H,39,44)(H,40,43)(H,47,48,49)(H,50,51,52)/b7-5+.

What are the key properties of [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate?

[(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate has a molecular weight of 1098.35 g/mol, XLogP of 7.50, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(28E)-5,16,21,32-tetrabromo-12,25-dinitroso-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate is sourced from PubChem (CID 91934645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).