2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid

C50H58N3O15S3+ — CID 174084710

About 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid

2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 174084710) has the molecular formula C50H58N3O15S3+ and a molecular weight of 1037.22 g/mol. Its IUPAC name is 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 174084710
• Molecular Formula: C50H58N3O15S3+
• Molecular Weight: 1037.22 g/mol
• Exact Mass: 1036.30
• IUPAC Name: 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: CCC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)CCOC)C(C)(CCOC)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C50H57N3O15S3/c1-6-27-51-39-22-20-35-37(31-33(69(57,58)59)32-41(35)71(63,64)65)48(39)50(3,26-30-67-5)42(51)16-9-7-10-17-43-49(2,25-29-66-4)47-36-14-13-15-40(70(60,61)62)34(36)19-21-38(47)52(43)28-12-8-11-18-46(56)68-53-44(54)23-24-45(53)55/h7,9-10,13-17,19-22,31-32H,6,8,11-12,18,23-30H2,1-5H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: KZSVWQBKMWRSHE-UHFFFAOYSA-O
• XLogP: 7.51
• TPSA: 251.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.22
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid (CID 174084710) is 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid is CCC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)CCOC)C(C)(CCOC)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is KZSVWQBKMWRSHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H57N3O15S3/c1-6-27-51-39-22-20-35-37(31-33(69(57,58)59)32-41(35)71(63,64)65)48(39)50(3,26-30-67-5)42(51)16-9-7-10-17-43-49(2,25-29-66-4)47-36-14-13-15-40(70(60,61)62)34(36)19-21-38(47)52(43)28-12-8-11-18-46(56)68-53-44(54)23-24-45(53)55/h7,9-10,13-17,19-22,31-32H,6,8,11-12,18,23-30H2,1-5H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid?

2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1037.22 g/mol, XLogP of 7.51, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 174084710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).