4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C50H53ClN3O5S+ — CID 10328454

About 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 10328454) has the molecular formula C50H53ClN3O5S+ and a molecular weight of 843.51 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 10328454
• Molecular Formula: C50H53ClN3O5S+
• Molecular Weight: 843.51 g/mol
• Exact Mass: 842.34
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCN2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c21
• InChI: InChI=1S/C50H52ClN3O5S/c1-49(2)40-22-9-10-23-41(40)52(31-13-14-33-60(57,58)59)43(49)28-25-35-17-15-18-36(46(35)51)26-29-44-50(3,4)45-37-19-6-5-16-34(37)24-27-42(45)53(44)30-11-12-32-54-47(55)38-20-7-8-21-39(38)48(54)56/h5-10,16,19-29H,11-15,17-18,30-33H2,1-4H3/p+1
• InChIKey: QXIFFNUDGKKMCY-UHFFFAOYSA-O
• XLogP: 10.80
• TPSA: 98.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.51
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 10328454) is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCN2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is QXIFFNUDGKKMCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H52ClN3O5S/c1-49(2)40-22-9-10-23-41(40)52(31-13-14-33-60(57,58)59)43(49)28-25-35-17-15-18-36(46(35)51)26-29-44-50(3,4)45-37-19-6-5-16-34(37)24-27-42(45)53(44)30-11-12-32-54-47(55)38-20-7-8-21-39(38)48(54)56/h5-10,16,19-29H,11-15,17-18,30-33H2,1-4H3/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 843.51 g/mol, XLogP of 10.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 10328454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).