2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid

C56H61N4O4S2+ — CID 135997454

About 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid

2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid (PubChem CID 135997454) has the molecular formula C56H61N4O4S2+ and a molecular weight of 918.26 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
• PubChem CID: 135997454
• Molecular Formula: C56H61N4O4S2+
• Molecular Weight: 918.26 g/mol
• Exact Mass: 917.41
• IUPAC Name: 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
• SMILES: CC#CCNC(=S)NCCc1ccc(OC2=C(/C=C/C3=[N+](CC)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC/C2=C\C=C2\N(CC)c3ccc4cc(C)ccc4c3C2(C)C)cc1
• InChI: InChI=1S/C56H60N4O4S2/c1-9-12-33-57-54(65)58-34-32-38-17-23-43(24-18-38)64-53-39(21-30-49-55(5,6)51-45-26-16-37(4)35-41(45)19-28-47(51)59(49)10-2)14-13-15-40(53)22-31-50-56(7,8)52-46-27-25-44(66(61,62)63)36-42(46)20-29-48(52)60(50)11-3/h16-31,35-36H,10-11,13-15,32-34H2,1-8H3,(H2-,57,58,61,62,63,65)/p+1
• InChIKey: XBLKHCWUZLCGTM-UHFFFAOYSA-O
• XLogP: 11.68
• TPSA: 93.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.26
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The IUPAC name of 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid (CID 135997454) is 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The canonical SMILES for 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid is CC#CCNC(=S)NCCc1ccc(OC2=C(/C=C/C3=[N+](CC)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC/C2=C\C=C2\N(CC)c3ccc4cc(C)ccc4c3C2(C)C)cc1.

What is the InChIKey of 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The InChIKey is XBLKHCWUZLCGTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H60N4O4S2/c1-9-12-33-57-54(65)58-34-32-38-17-23-43(24-18-38)64-53-39(21-30-49-55(5,6)51-45-26-16-37(4)35-41(45)19-28-47(51)59(49)10-2)14-13-15-40(53)22-31-50-56(7,8)52-46-27-25-44(66(61,62)63)36-42(46)20-29-48(52)60(50)11-3/h16-31,35-36H,10-11,13-15,32-34H2,1-8H3,(H2-,57,58,61,62,63,65)/p+1.

What are the key properties of 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid has a molecular weight of 918.26 g/mol, XLogP of 11.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-[4-[2-(but-2-ynylcarbamothioylamino)ethyl]phenoxy]-3-[(2E)-2-(3-ethyl-1,1,7-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid is sourced from PubChem (CID 135997454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).