(1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate

C45H47ClN4O4S — CID 59958380

About (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate

(1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate (PubChem CID 59958380) has the molecular formula C45H47ClN4O4S and a molecular weight of 775.41 g/mol. Its IUPAC name is (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate.

Molecular Properties

• Compound Name: (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate
• PubChem CID: 59958380
• Molecular Formula: C45H47ClN4O4S
• Molecular Weight: 775.41 g/mol
• Exact Mass: 774.30
• IUPAC Name: (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate
• SMILES: CCNC(=O)CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C/C([O-])=N\S(C)(=O)=O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H47ClN4O4S/c1-7-47-39(51)27-49-35-23-19-29-13-8-10-17-33(29)41(35)44(2,3)37(49)25-21-31-15-12-16-32(43(31)46)22-26-38-45(4,5)42-34-18-11-9-14-30(34)20-24-36(42)50(38)28-40(52)48-55(6,53)54/h8-11,13-14,17-26H,7,12,15-16,27-28H2,1-6H3,(H-,47,48,51,52)
• InChIKey: KFUQHNHBHZAZGU-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.41
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate?

The IUPAC name of (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate (CID 59958380) is (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate.

What is the SMILES notation for (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate?

The canonical SMILES for (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate is CCNC(=O)CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C/C([O-])=N\S(C)(=O)=O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate?

The InChIKey is KFUQHNHBHZAZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClN4O4S/c1-7-47-39(51)27-49-35-23-19-29-13-8-10-17-33(29)41(35)44(2,3)37(49)25-21-31-15-12-16-32(43(31)46)22-26-38-45(4,5)42-34-18-11-9-14-30(34)20-24-36(42)50(38)28-40(52)48-55(6,53)54/h8-11,13-14,17-26H,7,12,15-16,27-28H2,1-6H3,(H-,47,48,51,52).

What are the key properties of (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate?

(1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate has a molecular weight of 775.41 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-[2-(ethylamino)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-methylsulfonylethanimidate is sourced from PubChem (CID 59958380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).