(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C43H60N2O15S3-2 — CID 140696884

About (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140696884) has the molecular formula C43H60N2O15S3-2 and a molecular weight of 941.15 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140696884
• Molecular Formula: C43H60N2O15S3-2
• Molecular Weight: 941.15 g/mol
• Exact Mass: 940.32
• IUPAC Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCOCCOCCOCCOCCO)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1
• InChI: InChI=1S/C43H62N2O15S3/c1-6-44(17-9-29-62(50,51)52)33-12-14-36-37(42(2,3)4)31-34(60-40(36)30-33)10-7-11-41-43(5,16-8-28-61(47,48)49)38-32-35(63(53,54)55)13-15-39(38)45(41)18-20-56-22-24-58-26-27-59-25-23-57-21-19-46/h7,10-15,30-32,46H,6,8-9,16-29H2,1-5H3,(H2-,47,48,49,50,51,52,53,54,55)/p-2
• InChIKey: VZWAAIIHVZQXPK-UHFFFAOYSA-L
• XLogP: 3.37
• TPSA: 248.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.15
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140696884) is (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCOCCOCCOCCOCCO)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is VZWAAIIHVZQXPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H62N2O15S3/c1-6-44(17-9-29-62(50,51)52)33-12-14-36-37(42(2,3)4)31-34(60-40(36)30-33)10-7-11-41-43(5,16-8-28-61(47,48)49)38-32-35(63(53,54)55)13-15-39(38)45(41)18-20-56-22-24-58-26-27-59-25-23-57-21-19-46/h7,10-15,30-32,46H,6,8-9,16-29H2,1-5H3,(H2-,47,48,49,50,51,52,53,54,55)/p-2.

What are the key properties of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 941.15 g/mol, XLogP of 3.37, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140696884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).