trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate

C47H51N2Na3O14S5 — CID 159659275

About trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate

trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate (PubChem CID 159659275) has the molecular formula C47H51N2Na3O14S5 and a molecular weight of 1097.23 g/mol. Its IUPAC name is trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate
• PubChem CID: 159659275
• Molecular Formula: C47H51N2Na3O14S5
• Molecular Weight: 1097.23 g/mol
• Exact Mass: 1096.16
• IUPAC Name: trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate
• SMILES: CC(CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCC(C)S(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])ccc5c4C3(C)C)=C2S(C)(=O)=O)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C47H54N2O14S5.3Na/c1-29(65(52,53)54)23-25-48-39-19-11-33-27-35(67(58,59)60)15-17-37(33)43(39)46(3,4)41(48)21-13-31-9-8-10-32(45(31)64(7,50)51)14-22-42-47(5,6)44-38-18-16-36(68(61,62)63)28-34(38)12-20-40(44)49(42)26-24-30(2)66(55,56)57;;;/h11-22,27-30H,8-10,23-26H2,1-7H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63);;;/q;3*+1/p-3
• InChIKey: VNYKOKPLHDVZJD-UHFFFAOYSA-K
• XLogP: -2.52
• TPSA: 269.19 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.23
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The IUPAC name of trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate (CID 159659275) is trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate.

What is the SMILES notation for trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The canonical SMILES for trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate is CC(CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCC(C)S(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])ccc5c4C3(C)C)=C2S(C)(=O)=O)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21)S(=O)(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The InChIKey is VNYKOKPLHDVZJD-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H54N2O14S5.3Na/c1-29(65(52,53)54)23-25-48-39-19-11-33-27-35(67(58,59)60)15-17-37(33)43(39)46(3,4)41(48)21-13-31-9-8-10-32(45(31)64(7,50)51)14-22-42-47(5,6)44-38-18-16-36(68(61,62)63)28-34(38)12-20-40(44)49(42)26-24-30(2)66(55,56)57;;;/h11-22,27-30H,8-10,23-26H2,1-7H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63);;;/q;3*+1/p-3.

What are the key properties of trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate?

trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate has a molecular weight of 1097.23 g/mol, XLogP of -2.52, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate is sourced from PubChem (CID 159659275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).