2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate

C35H38ClNO6S2-2 — CID 20627267

About 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate

2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate (PubChem CID 20627267) has the molecular formula C35H38ClNO6S2-2 and a molecular weight of 668.28 g/mol. Its IUPAC name is 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate
• PubChem CID: 20627267
• Molecular Formula: C35H38ClNO6S2-2
• Molecular Weight: 668.28 g/mol
• Exact Mass: 667.18
• IUPAC Name: 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=C(CCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C35H40ClNO6S2/c1-34(2)28-13-6-5-12-26(28)27(20-22-44(38,39)40)29(34)18-16-24-10-9-11-25(33(24)36)17-19-32-35(3,4)30-14-7-8-15-31(30)37(32)21-23-45(41,42)43/h5-8,12-19H,9-11,20-23H2,1-4H3,(H,38,39,40)(H,41,42,43)/p-2/b18-16+,25-17+,32-19+
• InChIKey: DNACOOJXPCBQCM-NKLDRSBOSA-L
• XLogP: 7.05
• TPSA: 117.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.28
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate?

The IUPAC name of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate (CID 20627267) is 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate.

What is the SMILES notation for 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate?

The canonical SMILES for 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=C(CCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate?

The InChIKey is DNACOOJXPCBQCM-NKLDRSBOSA-L. The full InChI is InChI=1S/C35H40ClNO6S2/c1-34(2)28-13-6-5-12-26(28)27(20-22-44(38,39)40)29(34)18-16-24-10-9-11-25(33(24)36)17-19-32-35(3,4)30-14-7-8-15-31(30)37(32)21-23-45(41,42)43/h5-8,12-19H,9-11,20-23H2,1-4H3,(H,38,39,40)(H,41,42,43)/p-2/b18-16+,25-17+,32-19+.

What are the key properties of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate?

2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate has a molecular weight of 668.28 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate is sourced from PubChem (CID 20627267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).