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

C42H48N3O9S2- — CID 140575142

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

(2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140575142) has the molecular formula C42H48N3O9S2- and a molecular weight of 802.99 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140575142
• Molecular Formula: C42H48N3O9S2-
• Molecular Weight: 802.99 g/mol
• Exact Mass: 802.28
• IUPAC Name: (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CCCC1(C)/C(=C\C=C\C=C\c2cc(C(C)(C)C)oc3c/c(=[N+](\CC)Cc4ccc([N+](=O)[O-])cc4)ccc2-3)N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C42H49N3O9S2/c1-7-23-42(6)36-28-34(56(51,52)53)20-22-37(36)44(24-12-25-55(48,49)50)39(42)14-11-9-10-13-31-26-40(41(3,4)5)54-38-27-33(19-21-35(31)38)43(8-2)29-30-15-17-32(18-16-30)45(46)47/h9-11,13-22,26-28H,7-8,12,23-25,29H2,1-6H3,(H-,48,49,50,51,52,53)/p-1
• InChIKey: HFHMPLHYZIQCBE-UHFFFAOYSA-M
• XLogP: 7.45
• TPSA: 176.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.99
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140575142) is (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

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

The canonical SMILES for (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate is CCCC1(C)/C(=C\C=C\C=C\c2cc(C(C)(C)C)oc3c/c(=[N+](\CC)Cc4ccc([N+](=O)[O-])cc4)ccc2-3)N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.

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

The InChIKey is HFHMPLHYZIQCBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H49N3O9S2/c1-7-23-42(6)36-28-34(56(51,52)53)20-22-37(36)44(24-12-25-55(48,49)50)39(42)14-11-9-10-13-31-26-40(41(3,4)5)54-38-27-33(19-21-35(31)38)43(8-2)29-30-15-17-32(18-16-30)45(46)47/h9-11,13-22,26-28H,7-8,12,23-25,29H2,1-6H3,(H-,48,49,50,51,52,53)/p-1.

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

(2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 802.99 g/mol, XLogP of 7.45, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140575142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).