trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

C49H60N3Na3O21P2S4 — CID 25041923

About trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (PubChem CID 25041923) has the molecular formula C49H60N3Na3O21P2S4 and a molecular weight of 1286.20 g/mol. Its IUPAC name is trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• PubChem CID: 25041923
• Molecular Formula: C49H60N3Na3O21P2S4
• Molecular Weight: 1286.20 g/mol
• Exact Mass: 1285.18
• IUPAC Name: trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C49H63N3O21P2S4.3Na/c1-47(2)39-31-37(78(67,68)69)20-22-41(39)51(28-7-5-6-13-45(53)50-27-26-49(54,74(55,56)57)75(58,59)60)43(47)24-14-33-11-10-12-34(46(33)73-35-16-18-36(19-17-35)77(64,65)66)15-25-44-48(3,4)40-32-38(79(70,71)72)21-23-42(40)52(44)29-8-9-30-76(61,62)63;;;/h14-25,31-32,54H,5-13,26-30H2,1-4H3,(H8-,50,53,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72);;;/q;3*+1/p-3
• InChIKey: GJZDENPHCATJMW-UHFFFAOYSA-K
• XLogP: -4.14
• TPSA: 408.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.20
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The IUPAC name of trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (CID 25041923) is trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

What is the SMILES notation for trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The canonical SMILES for trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The InChIKey is GJZDENPHCATJMW-UHFFFAOYSA-K. The full InChI is InChI=1S/C49H63N3O21P2S4.3Na/c1-47(2)39-31-37(78(67,68)69)20-22-41(39)51(28-7-5-6-13-45(53)50-27-26-49(54,74(55,56)57)75(58,59)60)43(47)24-14-33-11-10-12-34(46(33)73-35-16-18-36(19-17-35)77(64,65)66)15-25-44-48(3,4)40-32-38(79(70,71)72)21-23-42(40)52(44)29-8-9-30-76(61,62)63;;;/h14-25,31-32,54H,5-13,26-30H2,1-4H3,(H8-,50,53,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72);;;/q;3*+1/p-3.

What are the key properties of trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate has a molecular weight of 1286.20 g/mol, XLogP of -4.14, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is sourced from PubChem (CID 25041923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).