2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc

C104H159BrN7O25P6S2Zn- — CID 172929782

IUPAC2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc
SMILESC.C.C.C.C.C.COc1cc2c(cc1OC)-c1nc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)sc1CC2.COc1cc2c(cc1OC)-c1nc(NN)sc1CC2.COc1cc2c(cc1OC)C(=O)C(Br)CC2.COc1cc2c(cc1OC)C(=O)CCC2.COc1ccc(C(=O)CCC(=O)O)cc1OC.COc1ccc(CCCC(=O)O)cc1OC.COc1ccccc1OC.CP.CP.CP.CP.CP.CP.[CH3-].[Zn]
InChIInChI=1S/C22H20N4O6S.C13H15N3O2S.C12H13BrO3.C12H14O5.C12H16O4.C12H14O3.C8H10O2.6CH5P.6CH4.CH3.Zn/c1-31-17-10-12-7-8-19-20(14(12)11-18(17)32-2)23-22(33-19)25-24-15(21(27)28)9-13-5-3-4-6-16(13)26(29)30;1-17-9-5-7-3-4-11-12(15-13(16-14)19-11)8(7)6-10(9)18-2;1-15-10-5-7-3-4-9(13)12(14)8(7)6-11(10)16-2;1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15;1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14;1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2;1-9-7-5-3-4-6-8(7)10-2;6*1-2;;;;;;;;/h3-6,10-11H,7-9H2,1-2H3,(H,23,25)(H,27,28);5-6H,3-4,14H2,1-2H3,(H,15,16);5-6,9H,3-4H2,1-2H3;3,5,7H,4,6H2,1-2H3,(H,14,15);6-8H,3-5H2,1-2H3,(H,13,14);6-7H,3-5H2,1-2H3;3-6H,1-2H3;6*2H2,1H3;6*1H4;1H3;/q;;;;;;;;;;;;;;;;;;;-1;/b24-15+;;;;;;;;;;;;;;;;;;;;
InChIKeyUUQWSHCANPFYFU-PVIZCUKDSA-N
MW2302.71 g/mol
LogP23.74
Rot. Bonds29

About 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc

2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc (PubChem CID 172929782) has the molecular formula C104H159BrN7O25P6S2Zn- and a molecular weight of 2302.71 g/mol. Its IUPAC name is 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc.

Molecular Properties

Compound Name2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc
PubChem CID172929782
Molecular FormulaC104H159BrN7O25P6S2Zn-
Molecular Weight2302.71 g/mol
Exact Mass2298.77
IUPAC Name2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc
SMILESC.C.C.C.C.C.COc1cc2c(cc1OC)-c1nc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)sc1CC2.COc1cc2c(cc1OC)-c1nc(NN)sc1CC2.COc1cc2c(cc1OC)C(=O)C(Br)CC2.COc1cc2c(cc1OC)C(=O)CCC2.COc1ccc(C(=O)CCC(=O)O)cc1OC.COc1ccc(CCCC(=O)O)cc1OC.COc1ccccc1OC.CP.CP.CP.CP.CP.CP.[CH3-].[Zn]
InChIInChI=1S/C22H20N4O6S.C13H15N3O2S.C12H13BrO3.C12H14O5.C12H16O4.C12H14O3.C8H10O2.6CH5P.6CH4.CH3.Zn/c1-31-17-10-12-7-8-19-20(14(12)11-18(17)32-2)23-22(33-19)25-24-15(21(27)28)9-13-5-3-4-6-16(13)26(29)30;1-17-9-5-7-3-4-11-12(15-13(16-14)19-11)8(7)6-10(9)18-2;1-15-10-5-7-3-4-9(13)12(14)8(7)6-11(10)16-2;1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15;1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14;1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2;1-9-7-5-3-4-6-8(7)10-2;6*1-2;;;;;;;;/h3-6,10-11H,7-9H2,1-2H3,(H,23,25)(H,27,28);5-6H,3-4,14H2,1-2H3,(H,15,16);5-6,9H,3-4H2,1-2H3;3,5,7H,4,6H2,1-2H3,(H,14,15);6-8H,3-5H2,1-2H3,(H,13,14);6-7H,3-5H2,1-2H3;3-6H,1-2H3;6*2H2,1H3;6*1H4;1H3;/q;;;;;;;;;;;;;;;;;;;-1;/b24-15+;;;;;;;;;;;;;;;;;;;;
InChIKeyUUQWSHCANPFYFU-PVIZCUKDSA-N
XLogP23.74
TPSA423.69 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002302.71
LogP ≤ 523.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc?
The IUPAC name of 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc (CID 172929782) is 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc.
What is the SMILES notation for 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc?
The canonical SMILES for 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc is C.C.C.C.C.C.COc1cc2c(cc1OC)-c1nc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)sc1CC2.COc1cc2c(cc1OC)-c1nc(NN)sc1CC2.COc1cc2c(cc1OC)C(=O)C(Br)CC2.COc1cc2c(cc1OC)C(=O)CCC2.COc1ccc(C(=O)CCC(=O)O)cc1OC.COc1ccc(CCCC(=O)O)cc1OC.COc1ccccc1OC.CP.CP.CP.CP.CP.CP.[CH3-].[Zn].
What is the InChIKey of 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc?
The InChIKey is UUQWSHCANPFYFU-PVIZCUKDSA-N. The full InChI is InChI=1S/C22H20N4O6S.C13H15N3O2S.C12H13BrO3.C12H14O5.C12H16O4.C12H14O3.C8H10O2.6CH5P.6CH4.CH3.Zn/c1-31-17-10-12-7-8-19-20(14(12)11-18(17)32-2)23-22(33-19)25-24-15(21(27)28)9-13-5-3-4-6-16(13)26(29)30;1-17-9-5-7-3-4-11-12(15-13(16-14)19-11)8(7)6-10(9)18-2;1-15-10-5-7-3-4-9(13)12(14)8(7)6-11(10)16-2;1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15;1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14;1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2;1-9-7-5-3-4-6-8(7)10-2;6*1-2;;;;;;;;/h3-6,10-11H,7-9H2,1-2H3,(H,23,25)(H,27,28);5-6H,3-4,14H2,1-2H3,(H,15,16);5-6,9H,3-4H2,1-2H3;3,5,7H,4,6H2,1-2H3,(H,14,15);6-8H,3-5H2,1-2H3,(H,13,14);6-7H,3-5H2,1-2H3;3-6H,1-2H3;6*2H2,1H3;6*1H4;1H3;/q;;;;;;;;;;;;;;;;;;;-1;/b24-15+;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc?
2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc has a molecular weight of 2302.71 g/mol, XLogP of 23.74, 29 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;carbanide;1,2-dimethoxybenzene;(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazine;(2E)-2-[(7,8-dimethoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid;6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;4-(3,4-dimethoxyphenyl)butanoic acid;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;methylphosphane;zinc is sourced from PubChem (CID 172929782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).