(2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C53H52N5O17S4+ — CID 123319196

About (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

(2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 123319196) has the molecular formula C53H52N5O17S4+ and a molecular weight of 1159.28 g/mol. Its IUPAC name is (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 123319196
• Molecular Formula: C53H52N5O17S4+
• Molecular Weight: 1159.28 g/mol
• Exact Mass: 1158.22
• IUPAC Name: (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CC1(C)C(=CC=C2CC/C(=C\C=C3/N(CCN4C(=O)C=CC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C2=[N+]2CCOCC2)N(CCN2C(=O)C=CC2=O)c2ccc3c(OS(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C53H51N5O17S4/c1-52(2)43(55(19-21-57-45(59)15-16-46(57)60)39-11-9-35-37(49(39)52)27-33(77(65,66)67)29-41(35)75-76(63)64)13-7-31-5-6-32(51(31)54-23-25-74-26-24-54)8-14-44-53(3,4)50-38-28-34(78(68,69)70)30-42(79(71,72)73)36(38)10-12-40(50)56(44)20-22-58-47(61)17-18-48(58)62/h7-18,27-30H,5-6,19-26H2,1-4H3,(H3-,63,64,65,66,67,68,69,70,71,72,73)/p+1
• InChIKey: YQASMNUGWOIPSC-UHFFFAOYSA-O
• XLogP: 4.89
• TPSA: 303.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.28
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 123319196) is (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CC1(C)C(=CC=C2CC/C(=C\C=C3/N(CCN4C(=O)C=CC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C2=[N+]2CCOCC2)N(CCN2C(=O)C=CC2=O)c2ccc3c(OS(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is YQASMNUGWOIPSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H51N5O17S4/c1-52(2)43(55(19-21-57-45(59)15-16-46(57)60)39-11-9-35-37(49(39)52)27-33(77(65,66)67)29-41(35)75-76(63)64)13-7-31-5-6-32(51(31)54-23-25-74-26-24-54)8-14-44-53(3,4)50-38-28-34(78(68,69)70)30-42(79(71,72)73)36(38)10-12-40(50)56(44)20-22-58-47(61)17-18-48(58)62/h7-18,27-30H,5-6,19-26H2,1-4H3,(H3-,63,64,65,66,67,68,69,70,71,72,73)/p+1.

What are the key properties of (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

(2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1159.28 g/mol, XLogP of 4.89, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 123319196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).