(2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C45H50N3O13S2- — CID 140696867

About (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140696867) has the molecular formula C45H50N3O13S2- and a molecular weight of 905.04 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140696867
• Molecular Formula: C45H50N3O13S2-
• Molecular Weight: 905.04 g/mol
• Exact Mass: 904.28
• IUPAC Name: (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCC[N+](CCOC)=c1ccc2c(-c3ccccc3)c(C)c(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)oc-2c1
• InChI: InChI=1S/C45H51N3O13S2/c1-31-38(60-39-29-33(46(24-26-58-3)25-27-59-4)16-18-35(39)44(31)32-11-6-5-7-12-32)13-8-14-40-45(2,22-9-15-43(51)61-48-41(49)20-21-42(48)50)36-30-34(63(55,56)57)17-19-37(36)47(40)23-10-28-62(52,53)54/h5-8,11-14,16-19,29-30H,9-10,15,20-28H2,1-4H3,(H-,52,53,54,55,56,57)/p-1
• InChIKey: PNJWXFTXWDXNQN-UHFFFAOYSA-M
• XLogP: 4.72
• TPSA: 215.93 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.04
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140696867) is (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is COCC[N+](CCOC)=c1ccc2c(-c3ccccc3)c(C)c(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)oc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is PNJWXFTXWDXNQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H51N3O13S2/c1-31-38(60-39-29-33(46(24-26-58-3)25-27-59-4)16-18-35(39)44(31)32-11-6-5-7-12-32)13-8-14-40-45(2,22-9-15-43(51)61-48-41(49)20-21-42(48)50)36-30-34(63(55,56)57)17-19-37(36)47(40)23-10-28-62(52,53)54/h5-8,11-14,16-19,29-30H,9-10,15,20-28H2,1-4H3,(H-,52,53,54,55,56,57)/p-1.

What are the key properties of (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 905.04 g/mol, XLogP of 4.72, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-4-phenylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140696867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).