[2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium

C47H34Br4N4O10+2 — CID 23526043

About [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium

[2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium (PubChem CID 23526043) has the molecular formula C47H34Br4N4O10+2 and a molecular weight of 1134.42 g/mol. Its IUPAC name is [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium.

Molecular Properties

• Compound Name: [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium
• PubChem CID: 23526043
• Molecular Formula: C47H34Br4N4O10+2
• Molecular Weight: 1134.42 g/mol
• Exact Mass: 1129.90
• IUPAC Name: [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium
• SMILES: O=C(NCNC(=O)OCCc1cc([NH2+]c2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)cc1Br)OCCc1cc([NH2+]c2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)cc1Br
• InChI: InChI=1S/C47H32Br4N4O10/c48-28-19-30(50)34(54-32-9-11-36(56)40-38(32)42(58)24-5-1-3-7-26(24)44(40)60)17-22(28)13-15-64-46(62)52-21-53-47(63)65-16-14-23-18-35(31(51)20-29(23)49)55-33-10-12-37(57)41-39(33)43(59)25-6-2-4-8-27(25)45(41)61/h1-12,17-20,54-57H,13-16,21H2,(H,52,62)(H,53,63)/p+2
• InChIKey: BLEUFGOKYFGIQC-UHFFFAOYSA-P
• XLogP: 7.95
• TPSA: 218.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.42
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium?

The IUPAC name of [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium (CID 23526043) is [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium.

What is the SMILES notation for [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium?

The canonical SMILES for [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium is O=C(NCNC(=O)OCCc1cc([NH2+]c2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)cc1Br)OCCc1cc([NH2+]c2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)cc1Br.

What is the InChIKey of [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium?

The InChIKey is BLEUFGOKYFGIQC-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H32Br4N4O10/c48-28-19-30(50)34(54-32-9-11-36(56)40-38(32)42(58)24-5-1-3-7-26(24)44(40)60)17-22(28)13-15-64-46(62)52-21-53-47(63)65-16-14-23-18-35(31(51)20-29(23)49)55-33-10-12-37(57)41-39(33)43(59)25-6-2-4-8-27(25)45(41)61/h1-12,17-20,54-57H,13-16,21H2,(H,52,62)(H,53,63)/p+2.

What are the key properties of [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium?

[2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium has a molecular weight of 1134.42 g/mol, XLogP of 7.95, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium is sourced from PubChem (CID 23526043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).