4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate

C56H60N2O6S — CID 135376401

About 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate

4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate (PubChem CID 135376401) has the molecular formula C56H60N2O6S and a molecular weight of 889.17 g/mol. Its IUPAC name is 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate.

Molecular Properties

• Compound Name: 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate
• PubChem CID: 135376401
• Molecular Formula: C56H60N2O6S
• Molecular Weight: 889.17 g/mol
• Exact Mass: 888.42
• IUPAC Name: 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate
• SMILES: CCN1/C(=C/C=C2\CC(C(C)(C)C(=O)OC)CC(/C=C/C3=[N+](CC)c4ccc5cc(OC)ccc5c4C3(C)C)=C2Sc2ccc(C(=O)[O-])cc2)C(C)(C)c2c1ccc1cc(OC)ccc21
• InChI: InChI=1S/C56H60N2O6S/c1-12-57-45-26-16-35-32-40(62-9)20-24-43(35)49(45)55(5,6)47(57)28-18-37-30-39(54(3,4)53(61)64-11)31-38(51(37)65-42-22-14-34(15-23-42)52(59)60)19-29-48-56(7,8)50-44-25-21-41(63-10)33-36(44)17-27-46(50)58(48)13-2/h14-29,32-33,39H,12-13,30-31H2,1-11H3
• InChIKey: BSIBWDUDEUYBHB-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 91.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.17
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate?

The IUPAC name of 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate (CID 135376401) is 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate.

What is the SMILES notation for 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate?

The canonical SMILES for 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate is CCN1/C(=C/C=C2\CC(C(C)(C)C(=O)OC)CC(/C=C/C3=[N+](CC)c4ccc5cc(OC)ccc5c4C3(C)C)=C2Sc2ccc(C(=O)[O-])cc2)C(C)(C)c2c1ccc1cc(OC)ccc21.

What is the InChIKey of 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate?

The InChIKey is BSIBWDUDEUYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N2O6S/c1-12-57-45-26-16-35-32-40(62-9)20-24-43(35)49(45)55(5,6)47(57)28-18-37-30-39(54(3,4)53(61)64-11)31-38(51(37)65-42-22-14-34(15-23-42)52(59)60)19-29-48-56(7,8)50-44-25-21-41(63-10)33-36(44)17-27-46(50)58(48)13-2/h14-29,32-33,39H,12-13,30-31H2,1-11H3.

What are the key properties of 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate?

4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate has a molecular weight of 889.17 g/mol, XLogP of 11.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate is sourced from PubChem (CID 135376401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).