methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide

C58H67IN4O5S — CID 141491532

About methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide

methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide (PubChem CID 141491532) has the molecular formula C58H67IN4O5S and a molecular weight of 1059.17 g/mol. Its IUPAC name is methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide.

Molecular Properties

• Compound Name: methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide
• PubChem CID: 141491532
• Molecular Formula: C58H67IN4O5S
• Molecular Weight: 1059.17 g/mol
• Exact Mass: 1058.39
• IUPAC Name: methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide
• 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)NCCN)cc2)C(C)(C)c2c1ccc1cc(OC)ccc21.[I-]
• InChI: InChI=1S/C58H66N4O5S.HI/c1-12-61-47-26-16-37-34-42(65-9)20-24-45(37)51(47)57(5,6)49(61)28-18-39-32-41(56(3,4)55(64)67-11)33-40(53(39)68-44-22-14-36(15-23-44)54(63)60-31-30-59)19-29-50-58(7,8)52-46-25-21-43(66-10)35-38(46)17-27-48(52)62(50)13-2;/h14-29,34-35,41H,12-13,30-33,59H2,1-11H3;1H
• InChIKey: OGSPUNVOZWDJFW-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 106.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.17
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide?

The IUPAC name of methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide (CID 141491532) is methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide.

What is the SMILES notation for methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide?

The canonical SMILES for methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide 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)NCCN)cc2)C(C)(C)c2c1ccc1cc(OC)ccc21.[I-].

What is the InChIKey of methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide?

The InChIKey is OGSPUNVOZWDJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N4O5S.HI/c1-12-61-47-26-16-37-34-42(65-9)20-24-45(37)51(47)57(5,6)49(61)28-18-39-32-41(56(3,4)55(64)67-11)33-40(53(39)68-44-22-14-36(15-23-44)54(63)60-31-30-59)19-29-50-58(7,8)52-46-25-21-43(66-10)35-38(46)17-27-48(52)62(50)13-2;/h14-29,34-35,41H,12-13,30-33,59H2,1-11H3;1H.

What are the key properties of methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide?

methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide has a molecular weight of 1059.17 g/mol, XLogP of 8.94, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5E)-4-[4-(2-aminoethylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-2-methylpropanoate iodide is sourced from PubChem (CID 141491532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).