disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride

C100H117BF4N6Na2O18S4 — CID 161252303

About disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride

disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride (PubChem CID 161252303) has the molecular formula C100H117BF4N6Na2O18S4 and a molecular weight of 1952.11 g/mol. Its IUPAC name is disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride
• PubChem CID: 161252303
• Molecular Formula: C100H117BF4N6Na2O18S4
• Molecular Weight: 1952.11 g/mol
• Exact Mass: 1950.71
• IUPAC Name: disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride
• SMILES: C(=C/Nc1ccccc1)\C=N\c1ccccc1.CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)O)C=C(c1ccccc1)O3.CCOC(=O)CCCC1(C)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC[N+]1=c2cc3c(cc2C(C)=CC1(C)C)=C(C)C=C(C(C)(C)C)O3.FB(F)F.[F-].[Na+].[Na+]
• InChI: InChI=1S/C44H48N2O9S2.C22H30NO.C19H27NO8S2.C15H14N2.BF3.FH.2Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;1-9-23-18-12-19-17(11-16(18)15(3)13-22(23,7)8)14(2)10-20(24-19)21(4,5)6;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;1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;2-1(3)4;;;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);10-13H,9H2,1-8H3;8-9,13H,4-7,10-12H2,1-3H3,(H-,22,23,24,25,26,27);1-13,16H;;1H;;/q;+1;;;;;2*+1/p-3/b;;;12-7+,17-13+
• InChIKey: BRFNXLJVBCHDIO-HOTKYHSTSA-K
• XLogP: 9.22
• TPSA: 347.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.11
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride?

The IUPAC name of disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride (CID 161252303) is disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride.

What is the SMILES notation for disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride?

The canonical SMILES for disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride is C(=C/Nc1ccccc1)\C=N\c1ccccc1.CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)O)C=C(c1ccccc1)O3.CCOC(=O)CCCC1(C)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC[N+]1=c2cc3c(cc2C(C)=CC1(C)C)=C(C)C=C(C(C)(C)C)O3.FB(F)F.[F-].[Na+].[Na+].

What is the InChIKey of disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride?

The InChIKey is BRFNXLJVBCHDIO-HOTKYHSTSA-K. The full InChI is InChI=1S/C44H48N2O9S2.C22H30NO.C19H27NO8S2.C15H14N2.BF3.FH.2Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;1-9-23-18-12-19-17(11-16(18)15(3)13-22(23,7)8)14(2)10-20(24-19)21(4,5)6;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;1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;2-1(3)4;;;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);10-13H,9H2,1-8H3;8-9,13H,4-7,10-12H2,1-3H3,(H-,22,23,24,25,26,27);1-13,16H;;1H;;/q;+1;;;;;2*+1/p-3/b;;;12-7+,17-13+;;;;.

What are the key properties of disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride?

disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride has a molecular weight of 1952.11 g/mol, XLogP of 9.22, 29 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-tert-butyl-9-ethyl-4,6,8,8-tetramethylpyrano[3,2-g]quinolin-9-ium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;N-[(E)-3-phenyliminoprop-1-enyl]aniline;trifluoroborane;fluoride is sourced from PubChem (CID 161252303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).