(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C44H61N2O13S2- — CID 154018462

About (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 154018462) has the molecular formula C44H61N2O13S2- and a molecular weight of 890.11 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 154018462
• Molecular Formula: C44H61N2O13S2-
• Molecular Weight: 890.11 g/mol
• Exact Mass: 889.36
• IUPAC Name: (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCC[N+](CCOCCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1
• InChI: InChI=1S/C44H62N2O13S2/c1-43(2,3)37-31-34(59-40-30-33(15-17-36(37)40)45(21-23-57-27-25-55-5)22-24-58-28-26-56-6)12-10-13-41-44(4,19-11-29-60(49,50)51)38-32-35(61(52,53)54)16-18-39(38)46(41)20-9-7-8-14-42(47)48/h10,12-13,15-18,30-32H,7-9,11,14,19-29H2,1-6H3,(H2-,47,48,49,50,51,52,53,54)/p-1
• InChIKey: FHVDVDRVZPXBNB-UHFFFAOYSA-M
• XLogP: 5.33
• TPSA: 208.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.11
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 154018462) is (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCC[N+](CCOCCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is FHVDVDRVZPXBNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H62N2O13S2/c1-43(2,3)37-31-34(59-40-30-33(15-17-36(37)40)45(21-23-57-27-25-55-5)22-24-58-28-26-56-6)12-10-13-41-44(4,19-11-29-60(49,50)51)38-32-35(61(52,53)54)16-18-39(38)46(41)20-9-7-8-14-42(47)48/h10,12-13,15-18,30-32H,7-9,11,14,19-29H2,1-6H3,(H2-,47,48,49,50,51,52,53,54)/p-1.

What are the key properties of (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 890.11 g/mol, XLogP of 5.33, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 154018462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).