5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid

C41H51N2O10S+ — CID 25017915

About 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid

5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid (PubChem CID 25017915) has the molecular formula C41H51N2O10S+ and a molecular weight of 763.93 g/mol. Its IUPAC name is 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid
• PubChem CID: 25017915
• Molecular Formula: C41H51N2O10S+
• Molecular Weight: 763.93 g/mol
• Exact Mass: 763.33
• IUPAC Name: 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid
• SMILES: CCCCCCN(CCCCCC)c1ccc2c3c(c(=O)oc2c1)C(=O)C(/C=C/C1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C(=O)O3
• InChI: InChI=1S/C41H50N2O10S/c1-5-7-9-12-22-42(23-13-10-8-6-2)27-16-18-29-33(25-27)52-40(48)36-37(46)30(39(47)53-38(29)36)19-21-34-41(3,4)31-26-28(54(49,50)51)17-20-32(31)43(34)24-14-11-15-35(44)45/h16-21,25-26,30H,5-15,22-24H2,1-4H3,(H-,44,45,49,50,51)/p+1/b21-19+
• InChIKey: QAFJNEJOJGFPAS-XUTLUUPISA-O
• XLogP: 7.61
• TPSA: 171.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.93
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid?

The IUPAC name of 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid (CID 25017915) is 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid.

What is the SMILES notation for 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid?

The canonical SMILES for 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid is CCCCCCN(CCCCCC)c1ccc2c3c(c(=O)oc2c1)C(=O)C(/C=C/C1=[N+](CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C(=O)O3.

What is the InChIKey of 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid?

The InChIKey is QAFJNEJOJGFPAS-XUTLUUPISA-O. The full InChI is InChI=1S/C41H50N2O10S/c1-5-7-9-12-22-42(23-13-10-8-6-2)27-16-18-29-33(25-27)52-40(48)36-37(46)30(39(47)53-38(29)36)19-21-34-41(3,4)31-26-28(54(49,50)51)17-20-32(31)43(34)24-14-11-15-35(44)45/h16-21,25-26,30H,5-15,22-24H2,1-4H3,(H-,44,45,49,50,51)/p+1/b21-19+.

What are the key properties of 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid?

5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid has a molecular weight of 763.93 g/mol, XLogP of 7.61, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid is sourced from PubChem (CID 25017915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).