4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

C41H54ClN2O3S+ — CID 91561987

About 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 91561987) has the molecular formula C41H54ClN2O3S+ and a molecular weight of 690.41 g/mol. Its IUPAC name is 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 91561987
• Molecular Formula: C41H54ClN2O3S+
• Molecular Weight: 690.41 g/mol
• Exact Mass: 689.35
• IUPAC Name: 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(CC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C41H53ClN2O3S/c1-8-10-11-24-43-35-20-14-29(3)27-33(35)40(4,5)37(43)22-18-31-16-17-32(39(31)42)19-23-38-41(6,7)34-28-30(9-2)15-21-36(34)44(38)25-12-13-26-48(45,46)47/h14-15,18-23,27-28H,8-13,16-17,24-26H2,1-7H3/p+1
• InChIKey: JCICACHEKZJLBZ-UHFFFAOYSA-O
• XLogP: 10.24
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.41
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (CID 91561987) is 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is CCCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(CC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is JCICACHEKZJLBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H53ClN2O3S/c1-8-10-11-24-43-35-20-14-29(3)27-33(35)40(4,5)37(43)22-18-31-16-17-32(39(31)42)19-23-38-41(6,7)34-28-30(9-2)15-21-36(34)44(38)25-12-13-26-48(45,46)47/h14-15,18-23,27-28H,8-13,16-17,24-26H2,1-7H3/p+1.

What are the key properties of 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 690.41 g/mol, XLogP of 10.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 91561987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).