disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

C43H60N3Na2O11S2+3 — CID 158792605

About disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 158792605) has the molecular formula C43H60N3Na2O11S2+3 and a molecular weight of 905.08 g/mol. Its IUPAC name is disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 158792605
• Molecular Formula: C43H60N3Na2O11S2+3
• Molecular Weight: 905.08 g/mol
• Exact Mass: 904.34
• IUPAC Name: disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)NCCOC)oc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C43H59N3O11S2.2Na/c1-7-45(24-13-27-58(50,51)52)31-18-20-34-35(42(2,3)4)29-32(57-38(34)28-31)14-11-15-39-43(5,22-12-16-40(47)44-23-26-56-6)36-30-33(59(53,54)55)19-21-37(36)46(39)25-10-8-9-17-41(48)49;;/h11,14-15,18-21,28-30H,7-10,12-13,16-17,22-27H2,1-6H3,(H3-,44,47,48,49,50,51,52,53,54,55);;/q;2*+1/p+1
• InChIKey: JTKJLSZKTXTOBW-UHFFFAOYSA-O
• XLogP: 0.26
• TPSA: 203.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	905.08
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 158792605) is disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The canonical SMILES for disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)NCCOC)oc-2c1.[Na+].[Na+].

What is the InChIKey of disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is JTKJLSZKTXTOBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H59N3O11S2.2Na/c1-7-45(24-13-27-58(50,51)52)31-18-20-34-35(42(2,3)4)29-32(57-38(34)28-31)14-11-15-39-43(5,22-12-16-40(47)44-23-26-56-6)36-30-33(59(53,54)55)19-21-37(36)46(39)25-10-8-9-17-41(48)49;;/h11,14-15,18-21,28-30H,7-10,12-13,16-17,22-27H2,1-6H3,(H3-,44,47,48,49,50,51,52,53,54,55);;/q;2*+1/p+1.

What are the key properties of disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 905.08 g/mol, XLogP of 0.26, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-[4-(2-methoxyethylamino)-4-oxobutyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 158792605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).