disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate

C45H51N2Na2O16S4+ — CID 162475746

About disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate

disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate (PubChem CID 162475746) has the molecular formula C45H51N2Na2O16S4+ and a molecular weight of 1050.15 g/mol. Its IUPAC name is disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate
• PubChem CID: 162475746
• Molecular Formula: C45H51N2Na2O16S4+
• Molecular Weight: 1050.15 g/mol
• Exact Mass: 1049.19
• IUPAC Name: disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)OC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]
• InChI: InChI=1S/C45H52N2O16S4.2Na/c1-44(2)35-27-33(66(56,57)58)15-17-37(35)46(23-5-7-25-64(50,51)52)40(44)20-12-31-29-62-39(43(31)63-32-13-9-30(10-14-32)11-22-42(48)49)19-21-41-45(3,4)36-28-34(67(59,60)61)16-18-38(36)47(41)24-6-8-26-65(53,54)55;;/h9-10,12-21,27-28H,5-8,11,22-26,29H2,1-4H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61);;/q;2*+1/p-1
• InChIKey: TUBYTUCXFHRJGT-UHFFFAOYSA-M
• XLogP: -0.28
• TPSA: 285.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.15
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate (CID 162475746) is disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate.

What is the SMILES notation for disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

The canonical SMILES for disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate is CC1(C)C(/C=C/C2=C(Oc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)OC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].

What is the InChIKey of disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

The InChIKey is TUBYTUCXFHRJGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H52N2O16S4.2Na/c1-44(2)35-27-33(66(56,57)58)15-17-37(35)46(23-5-7-25-64(50,51)52)40(44)20-12-31-29-62-39(43(31)63-32-13-9-30(10-14-32)11-22-42(48)49)19-21-41-45(3,4)36-28-34(67(59,60)61)16-18-38(36)47(41)24-6-8-26-65(53,54)55;;/h9-10,12-21,27-28H,5-8,11,22-26,29H2,1-4H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61);;/q;2*+1/p-1.

What are the key properties of disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate has a molecular weight of 1050.15 g/mol, XLogP of -0.28, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-2-[(2Z)-2-[4-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2H-furan-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate is sourced from PubChem (CID 162475746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).