potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C102H131KN9Na3O27S7 — CID 160510625

About potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 160510625) has the molecular formula C102H131KN9Na3O27S7 and a molecular weight of 2247.74 g/mol. Its IUPAC name is potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 160510625
• Molecular Formula: C102H131KN9Na3O27S7
• Molecular Weight: 2247.74 g/mol
• Exact Mass: 2245.65
• IUPAC Name: potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: CCCCCCN(CCCCCC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)[nH]c2c1.CCCCCCN(CCCCCC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)n(CCCS(=O)(=O)[O-])c2c1.CN(C)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)n(C)c2c1.[K+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C39H55N3O11S3.C36H49N3O8S2.C27H31N3O8S2.K.3Na/c1-5-7-9-11-21-40(22-12-10-8-6-2)29-15-17-31-35(27-29)42(24-14-26-55(48,49)50)38(44)32(37(31)43)18-20-36-39(3,4)33-28-30(56(51,52)53)16-19-34(33)41(36)23-13-25-54(45,46)47;1-5-7-9-11-20-38(21-12-10-8-6-2)26-14-16-28-31(24-26)37-35(41)29(34(28)40)17-19-33-36(3,4)30-25-27(49(45,46)47)15-18-32(30)39(33)22-13-23-48(42,43)44;1-27(2)21-16-18(40(36,37)38)8-11-22(21)30(13-6-14-39(33,34)35)24(27)12-10-20-25(31)19-9-7-17(28(3)4)15-23(19)29(5)26(20)32;;;;/h15-20,27-28H,5-14,21-26H2,1-4H3,(H3,45,46,47,48,49,50,51,52,53);14-19,24-25H,5-13,20-23H2,1-4H3,(H3,37,40,41,42,43,44,45,46,47);7-12,15-16H,6,13-14H2,1-5H3,(H2,33,34,35,36,37,38);;;;/q;;;4*+1/p-4
• InChIKey: LWUDNAHBJODYJF-UHFFFAOYSA-J
• XLogP: 1.92
• TPSA: 556.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2247.74
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 160510625) is potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is CCCCCCN(CCCCCC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)[nH]c2c1.CCCCCCN(CCCCCC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)n(CCCS(=O)(=O)[O-])c2c1.CN(C)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)n(C)c2c1.[K+].[Na+].[Na+].[Na+].

What is the InChIKey of potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is LWUDNAHBJODYJF-UHFFFAOYSA-J. The full InChI is InChI=1S/C39H55N3O11S3.C36H49N3O8S2.C27H31N3O8S2.K.3Na/c1-5-7-9-11-21-40(22-12-10-8-6-2)29-15-17-31-35(27-29)42(24-14-26-55(48,49)50)38(44)32(37(31)43)18-20-36-39(3,4)33-28-30(56(51,52)53)16-19-34(33)41(36)23-13-25-54(45,46)47;1-5-7-9-11-20-38(21-12-10-8-6-2)26-14-16-28-31(24-26)37-35(41)29(34(28)40)17-19-33-36(3,4)30-25-27(49(45,46)47)15-18-32(30)39(33)22-13-23-48(42,43)44;1-27(2)21-16-18(40(36,37)38)8-11-22(21)30(13-6-14-39(33,34)35)24(27)12-10-20-25(31)19-9-7-17(28(3)4)15-23(19)29(5)26(20)32;;;;/h15-20,27-28H,5-14,21-26H2,1-4H3,(H3,45,46,47,48,49,50,51,52,53);14-19,24-25H,5-13,20-23H2,1-4H3,(H3,37,40,41,42,43,44,45,46,47);7-12,15-16H,6,13-14H2,1-5H3,(H2,33,34,35,36,37,38);;;;/q;;;4*+1/p-4.

What are the key properties of potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 2247.74 g/mol, XLogP of 1.92, 48 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;trisodium;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxo-1-(3-sulfonatopropyl)quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[7-(dimethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 160510625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).