2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid

C61H74N5O19S5+ — CID 73222436

About 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid

2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid (PubChem CID 73222436) has the molecular formula C61H74N5O19S5+ and a molecular weight of 1341.61 g/mol. Its IUPAC name is 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
• PubChem CID: 73222436
• Molecular Formula: C61H74N5O19S5+
• Molecular Weight: 1341.61 g/mol
• Exact Mass: 1340.36
• IUPAC Name: 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21
• InChI: InChI=1S/C61H73N5O19S5/c1-60(2)50-41-45(63(32-9-37-86(70,71)72)33-10-38-87(73,74)75)18-26-51(50)64(35-11-39-88(76,77)78)53(60)27-16-42-12-8-13-43(59(42)85-46-19-21-47(22-20-46)89(79,80)81)17-28-54-61(3,4)58-49-24-23-48(90(82,83)84)40-44(49)15-25-52(58)65(54)34-7-5-6-14-55(67)62-31-36-66-56(68)29-30-57(66)69/h15-30,40-41H,5-14,31-39H2,1-4H3,(H5-,62,67,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/p+1
• InChIKey: LUIVLLQASCAPRS-UHFFFAOYSA-O
• XLogP: 7.63
• TPSA: 357.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.61
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The IUPAC name of 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid (CID 73222436) is 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid.

What is the SMILES notation for 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The canonical SMILES for 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21.

What is the InChIKey of 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The InChIKey is LUIVLLQASCAPRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H73N5O19S5/c1-60(2)50-41-45(63(32-9-37-86(70,71)72)33-10-38-87(73,74)75)18-26-51(50)64(35-11-39-88(76,77)78)53(60)27-16-42-12-8-13-43(59(42)85-46-19-21-47(22-20-46)89(79,80)81)17-28-54-61(3,4)58-49-24-23-48(90(82,83)84)40-44(49)15-25-52(58)65(54)34-7-5-6-14-55(67)62-31-36-66-56(68)29-30-57(66)69/h15-30,40-41H,5-14,31-39H2,1-4H3,(H5-,62,67,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/p+1.

What are the key properties of 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid has a molecular weight of 1341.61 g/mol, XLogP of 7.63, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid is sourced from PubChem (CID 73222436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).