(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C46H58N4O14S3-2 — CID 140697062

About (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140697062) has the molecular formula C46H58N4O14S3-2 and a molecular weight of 987.18 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140697062
• Molecular Formula: C46H58N4O14S3-2
• Molecular Weight: 987.18 g/mol
• Exact Mass: 986.31
• IUPAC Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1
• InChI: InChI=1S/C46H60N4O14S3/c1-45(2,3)37-31-34(64-40-30-33(15-17-36(37)40)48(26-27-63-5)23-11-29-66(57,58)59)12-9-13-41-46(4,21-10-28-65(54,55)56)38-32-35(67(60,61)62)16-18-39(38)49(41)24-8-6-7-14-42(51)47-22-25-50-43(52)19-20-44(50)53/h9,12-13,15-20,30-32H,6-8,10-11,14,21-29H2,1-5H3,(H3-,47,51,54,55,56,57,58,59,60,61,62)/p-2
• InChIKey: IEJZLOIJFXDTEB-UHFFFAOYSA-L
• XLogP: 3.54
• TPSA: 266.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.18
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140697062) is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)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-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is IEJZLOIJFXDTEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H60N4O14S3/c1-45(2,3)37-31-34(64-40-30-33(15-17-36(37)40)48(26-27-63-5)23-11-29-66(57,58)59)12-9-13-41-46(4,21-10-28-65(54,55)56)38-32-35(67(60,61)62)16-18-39(38)49(41)24-8-6-7-14-42(51)47-22-25-50-43(52)19-20-44(50)53/h9,12-13,15-20,30-32H,6-8,10-11,14,21-29H2,1-5H3,(H3-,47,51,54,55,56,57,58,59,60,61,62)/p-2.

What are the key properties of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 987.18 g/mol, XLogP of 3.54, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140697062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).