4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid

C46H57N2O3S2+ — CID 157181040

About 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid

4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid (PubChem CID 157181040) has the molecular formula C46H57N2O3S2+ and a molecular weight of 750.11 g/mol. Its IUPAC name is 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid
• PubChem CID: 157181040
• Molecular Formula: C46H57N2O3S2+
• Molecular Weight: 750.11 g/mol
• Exact Mass: 749.38
• IUPAC Name: 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)CC2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C46H56N2O3S2/c1-8-9-13-28-47-40-24-18-33(2)31-38(40)45(4,5)42(47)26-22-35-20-21-36(44(35)52-37-16-11-10-12-17-37)23-27-43-46(6,7)39-32-34(3)19-25-41(39)48(43)29-14-15-30-53(49,50)51/h10-12,16-19,22-27,31-32H,8-9,13-15,20-21,28-30H2,1-7H3/p+1
• InChIKey: FBRPXOPVUSCNOB-UHFFFAOYSA-O
• XLogP: 11.54
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.11
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid (CID 157181040) is 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid is CCCCC[N+]1=C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)CC2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid?

The InChIKey is FBRPXOPVUSCNOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H56N2O3S2/c1-8-9-13-28-47-40-24-18-33(2)31-38(40)45(4,5)42(47)26-22-35-20-21-36(44(35)52-37-16-11-10-12-17-37)23-27-43-46(6,7)39-32-34(3)19-25-41(39)48(43)29-14-15-30-53(49,50)51/h10-12,16-19,22-27,31-32H,8-9,13-15,20-21,28-30H2,1-7H3/p+1.

What are the key properties of 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid?

4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid has a molecular weight of 750.11 g/mol, XLogP of 11.54, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 157181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).