disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride

C77H107BF4N4Na2O21S4 — CID 158946514

About disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride

disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride (PubChem CID 158946514) has the molecular formula C77H107BF4N4Na2O21S4 and a molecular weight of 1685.76 g/mol. Its IUPAC name is disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride.

Molecular Properties

• Compound Name: disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride
• PubChem CID: 158946514
• Molecular Formula: C77H107BF4N4Na2O21S4
• Molecular Weight: 1685.76 g/mol
• Exact Mass: 1684.61
• IUPAC Name: disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride
• SMILES: CCOC(=O)CCCC1(C)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC[N+](CC)=c1ccc2c(C)cc(C(C)(C)C)oc-2c1.CC[N+](CC)=c1ccc2c(C=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.COC(OC)OC.FB(F)F.[F-].[Na+].[Na+]
• InChI: InChI=1S/C36H46N2O9S2.C19H27NO8S2.C18H26NO.C4H10O3.BF3.FH.2Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;1-4-28-18(21)7-5-10-19(3)14(2)20(11-6-12-29(22,23)24)17-9-8-15(13-16(17)19)30(25,26)27;1-7-19(8-2)14-9-10-15-13(3)11-17(18(4,5)6)20-16(15)12-14;1-5-4(6-2)7-3;2-1(3)4;;;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);8-9,13H,4-7,10-12H2,1-3H3,(H-,22,23,24,25,26,27);9-12H,7-8H2,1-6H3;4H,1-3H3;;1H;;/q;;+1;;;;2*+1/p-3
• InChIKey: ADMKNGSBLCUUAB-UHFFFAOYSA-K
• XLogP: 2.80
• TPSA: 358.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1685.76
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride?

The IUPAC name of disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride (CID 158946514) is disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride.

What is the SMILES notation for disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride?

The canonical SMILES for disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride is CCOC(=O)CCCC1(C)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC[N+](CC)=c1ccc2c(C)cc(C(C)(C)C)oc-2c1.CC[N+](CC)=c1ccc2c(C=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.COC(OC)OC.FB(F)F.[F-].[Na+].[Na+].

What is the InChIKey of disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride?

The InChIKey is ADMKNGSBLCUUAB-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H46N2O9S2.C19H27NO8S2.C18H26NO.C4H10O3.BF3.FH.2Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;1-4-28-18(21)7-5-10-19(3)14(2)20(11-6-12-29(22,23)24)17-9-8-15(13-16(17)19)30(25,26)27;1-7-19(8-2)14-9-10-15-13(3)11-17(18(4,5)6)20-16(15)12-14;1-5-4(6-2)7-3;2-1(3)4;;;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);8-9,13H,4-7,10-12H2,1-3H3,(H-,22,23,24,25,26,27);9-12H,7-8H2,1-6H3;4H,1-3H3;;1H;;/q;;+1;;;;2*+1/p-3.

What are the key properties of disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride?

disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride has a molecular weight of 1685.76 g/mol, XLogP of 2.80, 28 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride is sourced from PubChem (CID 158946514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).