2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C39H48N2O12S3-2 — CID 74932837

About 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 74932837) has the molecular formula C39H48N2O12S3-2 and a molecular weight of 833.02 g/mol. Its IUPAC name is 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 74932837
• Molecular Formula: C39H48N2O12S3-2
• Molecular Weight: 833.02 g/mol
• Exact Mass: 832.24
• IUPAC Name: 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(C=CC=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1
• InChI: InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2
• InChIKey: NNVPTVBOZDYWJL-UHFFFAOYSA-L
• XLogP: 4.73
• TPSA: 228.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.02
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 74932837) is 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(C=CC=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1.

What is the InChIKey of 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is NNVPTVBOZDYWJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2.

What are the key properties of 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 833.02 g/mol, XLogP of 4.73, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 74932837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).