[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide

C114H76Br10N8O20+2 — CID 162127454

About [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide

[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide (PubChem CID 162127454) has the molecular formula C114H76Br10N8O20+2 and a molecular weight of 2676.94 g/mol. Its IUPAC name is [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide
• PubChem CID: 162127454
• Molecular Formula: C114H76Br10N8O20+2
• Molecular Weight: 2676.94 g/mol
• Exact Mass: 2665.70
• IUPAC Name: [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide
• SMILES: Br.Br.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c([NH2+]c3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c([NH2+]c3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1
• InChI: InChI=1S/2C57H36Br4N4O10.2BrH/c2*58-38-21-32(22-39(59)50(38)64-42-17-19-44(66)48-46(42)52(68)34-5-1-3-7-36(34)54(48)70)30-13-9-28(10-14-30)25-74-56(72)62-27-63-57(73)75-26-29-11-15-31(16-12-29)33-23-40(60)51(41(61)24-33)65-43-18-20-45(67)49-47(43)53(69)35-6-2-4-8-37(35)55(49)71;;/h2*1-24,64-67H,25-27H2,(H,62,72)(H,63,73);2*1H/p+2
• InChIKey: SAKPNNRXJPPVPJ-UHFFFAOYSA-P
• XLogP: 25.98
• TPSA: 428.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2676.94
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide?

The IUPAC name of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide (CID 162127454) is [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide.

What is the SMILES notation for [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide?

The canonical SMILES for [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide is Br.Br.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c([NH2+]c3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c([NH2+]c3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1.

What is the InChIKey of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide?

The InChIKey is SAKPNNRXJPPVPJ-UHFFFAOYSA-P. The full InChI is InChI=1S/2C57H36Br4N4O10.2BrH/c2*58-38-21-32(22-39(59)50(38)64-42-17-19-44(66)48-46(42)52(68)34-5-1-3-7-36(34)54(48)70)30-13-9-28(10-14-30)25-74-56(72)62-27-63-57(73)75-26-29-11-15-31(16-12-29)33-23-40(60)51(41(61)24-33)65-43-18-20-45(67)49-47(43)53(69)35-6-2-4-8-37(35)55(49)71;;/h2*1-24,64-67H,25-27H2,(H,62,72)(H,63,73);2*1H/p+2.

What are the key properties of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide?

[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide has a molecular weight of 2676.94 g/mol, XLogP of 25.98, 24 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide is sourced from PubChem (CID 162127454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).