sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate

C35H36ClN2NaO6S2 — CID 53438011

About sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate

sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate (PubChem CID 53438011) has the molecular formula C35H36ClN2NaO6S2 and a molecular weight of 703.26 g/mol. Its IUPAC name is sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate
• PubChem CID: 53438011
• Molecular Formula: C35H36ClN2NaO6S2
• Molecular Weight: 703.26 g/mol
• Exact Mass: 702.16
• IUPAC Name: sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCCN1C(=CC=C2CCC(C=Cc3ccc4ccccc4[n+]3CCCCS(=O)(=O)[O-])=C2Cl)C=Cc2ccccc21.[Na+]
• InChI: InChI=1S/C35H37ClN2O6S2.Na/c36-35-29(17-21-31-19-15-27-9-1-3-11-33(27)37(31)23-5-7-25-45(39,40)41)13-14-30(35)18-22-32-20-16-28-10-2-4-12-34(28)38(32)24-6-8-26-46(42,43)44;/h1-4,9-12,15-22H,5-8,13-14,23-26H2,(H-,39,40,41,42,43,44);/q;+1/p-1
• InChIKey: SBNINXXEFARWHE-UHFFFAOYSA-M
• XLogP: 3.43
• TPSA: 121.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.26
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate (CID 53438011) is sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate is O=S(=O)([O-])CCCCN1C(=CC=C2CCC(C=Cc3ccc4ccccc4[n+]3CCCCS(=O)(=O)[O-])=C2Cl)C=Cc2ccccc21.[Na+].

What is the InChIKey of sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate?

The InChIKey is SBNINXXEFARWHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H37ClN2O6S2.Na/c36-35-29(17-21-31-19-15-27-9-1-3-11-33(27)37(31)23-5-7-25-45(39,40)41)13-14-30(35)18-22-32-20-16-28-10-2-4-12-34(28)38(32)24-6-8-26-46(42,43)44;/h1-4,9-12,15-22H,5-8,13-14,23-26H2,(H-,39,40,41,42,43,44);/q;+1/p-1.

What are the key properties of sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate?

sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate has a molecular weight of 703.26 g/mol, XLogP of 3.43, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate is sourced from PubChem (CID 53438011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).