tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C48H54K3N3O14S4 — CID 153489382

About tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate

tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 153489382) has the molecular formula C48H54K3N3O14S4 and a molecular weight of 1142.53 g/mol. Its IUPAC name is tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 153489382
• Molecular Formula: C48H54K3N3O14S4
• Molecular Weight: 1142.53 g/mol
• Exact Mass: 1141.14
• IUPAC Name: tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: C=C(C)C(=O)NCCc1ccc(OC2=C(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC/C2=C\C=C2\N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)cc1.[K+].[K+].[K+]
• InChI: InChI=1S/C48H57N3O14S4.3K/c1-32(2)46(52)49-25-24-33-12-16-36(17-13-33)65-45-34(14-22-43-47(3,4)39-30-37(68(59,60)61)18-20-41(39)50(43)26-8-28-66(53,54)55)10-7-11-35(45)15-23-44-48(5,6)40-31-38(69(62,63)64)19-21-42(40)51(44)27-9-29-67(56,57)58;;;/h12-23,30-31H,1,7-11,24-29H2,2-6H3,(H4-,49,52,53,54,55,56,57,58,59,60,61,62,63,64);;;/q;3*+1/p-3
• InChIKey: XGHNNMFFEREMSJ-UHFFFAOYSA-K
• XLogP: -3.33
• TPSA: 273.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.53
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 153489382) is tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate is C=C(C)C(=O)NCCc1ccc(OC2=C(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC/C2=C\C=C2\N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)cc1.[K+].[K+].[K+].

What is the InChIKey of tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is XGHNNMFFEREMSJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H57N3O14S4.3K/c1-32(2)46(52)49-25-24-33-12-16-36(17-13-33)65-45-34(14-22-43-47(3,4)39-30-37(68(59,60)61)18-20-41(39)50(43)26-8-28-66(53,54)55)10-7-11-35(45)15-23-44-48(5,6)40-31-38(69(62,63)64)19-21-42(40)51(44)27-9-29-67(56,57)58;;;/h12-23,30-31H,1,7-11,24-29H2,2-6H3,(H4-,49,52,53,54,55,56,57,58,59,60,61,62,63,64);;;/q;3*+1/p-3.

What are the key properties of tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1142.53 g/mol, XLogP of -3.33, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 153489382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).