2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid

C53H66ClN4O19S5+ — CID 58814696

About 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid

2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 58814696) has the molecular formula C53H66ClN4O19S5+ and a molecular weight of 1258.91 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 58814696
• Molecular Formula: C53H66ClN4O19S5+
• Molecular Weight: 1258.91 g/mol
• Exact Mass: 1257.26
• IUPAC Name: 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(N(CCCSOOO)CCCSOOO)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C53H65ClN4O19S5/c1-52(2)41-32-37(55(25-9-29-78-76-74-62)26-10-30-79-77-75-63)17-19-42(41)56(28-11-31-80(64,65)66)45(52)21-15-35-12-8-13-36(51(35)54)16-22-46-53(3,4)50-40-33-38(81(67,68)69)34-44(82(70,71)72)39(40)18-20-43(50)57(46)27-7-5-6-14-49(61)73-58-47(59)23-24-48(58)60/h15-22,32-34H,5-14,23-31H2,1-4H3,(H4-,62,63,64,65,66,67,68,69,70,71,72)/p+1
• InChIKey: AYBJKZFOUXKZJY-UHFFFAOYSA-O
• XLogP: 9.72
• TPSA: 313.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.91
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (CID 58814696) is 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(N(CCCSOOO)CCCSOOO)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is AYBJKZFOUXKZJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H65ClN4O19S5/c1-52(2)41-32-37(55(25-9-29-78-76-74-62)26-10-30-79-77-75-63)17-19-42(41)56(28-11-31-80(64,65)66)45(52)21-15-35-12-8-13-36(51(35)54)16-22-46-53(3,4)50-40-33-38(81(67,68)69)34-44(82(70,71)72)39(40)18-20-43(50)57(46)27-7-5-6-14-49(61)73-58-47(59)23-24-48(58)60/h15-22,32-34H,5-14,23-31H2,1-4H3,(H4-,62,63,64,65,66,67,68,69,70,71,72)/p+1.

What are the key properties of 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1258.91 g/mol, XLogP of 9.72, 29 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 58814696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).