4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide

C149H145BrI4N11O33S7+ — CID 157324262

IUPAC4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide
SMILESCCC(SOO[O-])[n+]1c(C)sc2cc3oc4c(c3cc21)CCC4.CCC(SOO[O-])[n+]1c(C)sc2cc3oc4ccccc4c3cc21.CCC[n+]1c(C)oc2cc3oc4ccccc4c3cc21.CCC[n+]1c(C)oc2cc3occ(C(=O)NC)c3cc21.CCOC(=O)c1coc2cc3sc(C)[n+](CCS(=O)(=O)[O-])c3cc12.CCOC(=O)c1oc2cc3oc(C)[n+](CCCC(=O)O)c3cc2c1C(=O)OCC.Cc1n(C)c2cc3c(cc2[n+]1C)oc1ccccc13.Cc1oc2cc3oc4ccccc4c3cc2[n+]1CCCC(=O)O.Cc1sc2cc3oc4ccccc4c3cc2[n+]1C.[Br-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C20H21NO8.C18H15NO4.C17H15NO4S2.C17H16NO2.C16H15N2O.C16H17NO4S2.C15H16N2O3.C15H15NO6S2.C15H12NOS.BrH.4HI/c1-4-26-19(24)17-12-9-13-15(10-14(12)29-18(17)20(25)27-5-2)28-11(3)21(13)8-6-7-16(22)23;1-11-19(8-4-7-18(20)21)14-9-13-12-5-2-3-6-15(12)23-16(13)10-17(14)22-11;1-3-17(24-22-21-19)18-10(2)23-16-9-15-12(8-13(16)18)11-6-4-5-7-14(11)20-15;1-3-8-18-11(2)19-17-10-16-13(9-14(17)18)12-6-4-5-7-15(12)20-16;1-10-17(2)13-8-12-11-6-4-5-7-15(11)19-16(12)9-14(13)18(10)3;1-3-16(23-21-20-18)17-9(2)22-15-8-14-11(7-12(15)17)10-5-4-6-13(10)19-14;1-4-5-17-9(2)20-14-7-13-10(6-12(14)17)11(8-19-13)15(18)16-3;1-3-21-15(17)11-8-22-13-7-14-12(6-10(11)13)16(9(2)23-14)4-5-24(18,19)20;1-9-16(2)12-7-11-10-5-3-4-6-13(10)17-14(11)8-15(12)18-9;;;;;/h9-10H,4-8H2,1-3H3;2-3,5-6,9-10H,4,7-8H2,1H3;4-9,17H,3H2,1-2H3;4-7,9-10H,3,8H2,1-2H3;4-9H,1-3H3;7-8,16H,3-6H2,1-2H3;6-8H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3;3-8H,1-2H3;5*1H/q;;;2*+1;;;;+1;;;;;/p-2
InChIKeyQRZTVFAMPPKZLH-UHFFFAOYSA-L
MW3429.83 g/mol
LogP15.49
Rot. Bonds32

About 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide

4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide (PubChem CID 157324262) has the molecular formula C149H145BrI4N11O33S7+ and a molecular weight of 3429.83 g/mol. Its IUPAC name is 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide.

Molecular Properties

Compound Name4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide
PubChem CID157324262
Molecular FormulaC149H145BrI4N11O33S7+
Molecular Weight3429.83 g/mol
Exact Mass3426.34
IUPAC Name4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide
SMILESCCC(SOO[O-])[n+]1c(C)sc2cc3oc4c(c3cc21)CCC4.CCC(SOO[O-])[n+]1c(C)sc2cc3oc4ccccc4c3cc21.CCC[n+]1c(C)oc2cc3oc4ccccc4c3cc21.CCC[n+]1c(C)oc2cc3occ(C(=O)NC)c3cc21.CCOC(=O)c1coc2cc3sc(C)[n+](CCS(=O)(=O)[O-])c3cc12.CCOC(=O)c1oc2cc3oc(C)[n+](CCCC(=O)O)c3cc2c1C(=O)OCC.Cc1n(C)c2cc3c(cc2[n+]1C)oc1ccccc13.Cc1oc2cc3oc4ccccc4c3cc2[n+]1CCCC(=O)O.Cc1sc2cc3oc4ccccc4c3cc2[n+]1C.[Br-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C20H21NO8.C18H15NO4.C17H15NO4S2.C17H16NO2.C16H15N2O.C16H17NO4S2.C15H16N2O3.C15H15NO6S2.C15H12NOS.BrH.4HI/c1-4-26-19(24)17-12-9-13-15(10-14(12)29-18(17)20(25)27-5-2)28-11(3)21(13)8-6-7-16(22)23;1-11-19(8-4-7-18(20)21)14-9-13-12-5-2-3-6-15(12)23-16(13)10-17(14)22-11;1-3-17(24-22-21-19)18-10(2)23-16-9-15-12(8-13(16)18)11-6-4-5-7-14(11)20-15;1-3-8-18-11(2)19-17-10-16-13(9-14(17)18)12-6-4-5-7-15(12)20-16;1-10-17(2)13-8-12-11-6-4-5-7-15(11)19-16(12)9-14(13)18(10)3;1-3-16(23-21-20-18)17-9(2)22-15-8-14-11(7-12(15)17)10-5-4-6-13(10)19-14;1-4-5-17-9(2)20-14-7-13-10(6-12(14)17)11(8-19-13)15(18)16-3;1-3-21-15(17)11-8-22-13-7-14-12(6-10(11)13)16(9(2)23-14)4-5-24(18,19)20;1-9-16(2)12-7-11-10-5-3-4-6-13(10)17-14(11)8-15(12)18-9;;;;;/h9-10H,4-8H2,1-3H3;2-3,5-6,9-10H,4,7-8H2,1H3;4-9,17H,3H2,1-2H3;4-7,9-10H,3,8H2,1-2H3;4-9H,1-3H3;7-8,16H,3-6H2,1-2H3;6-8H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3;3-8H,1-2H3;5*1H/q;;;2*+1;;;;+1;;;;;/p-2
InChIKeyQRZTVFAMPPKZLH-UHFFFAOYSA-L
XLogP15.49
TPSA533.51 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003429.83
LogP ≤ 515.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide?
The IUPAC name of 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide (CID 157324262) is 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide.
What is the SMILES notation for 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide?
The canonical SMILES for 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide is CCC(SOO[O-])[n+]1c(C)sc2cc3oc4c(c3cc21)CCC4.CCC(SOO[O-])[n+]1c(C)sc2cc3oc4ccccc4c3cc21.CCC[n+]1c(C)oc2cc3oc4ccccc4c3cc21.CCC[n+]1c(C)oc2cc3occ(C(=O)NC)c3cc21.CCOC(=O)c1coc2cc3sc(C)[n+](CCS(=O)(=O)[O-])c3cc12.CCOC(=O)c1oc2cc3oc(C)[n+](CCCC(=O)O)c3cc2c1C(=O)OCC.Cc1n(C)c2cc3c(cc2[n+]1C)oc1ccccc13.Cc1oc2cc3oc4ccccc4c3cc2[n+]1CCCC(=O)O.Cc1sc2cc3oc4ccccc4c3cc2[n+]1C.[Br-].[I-].[I-].[I-].[I-].
What is the InChIKey of 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide?
The InChIKey is QRZTVFAMPPKZLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21NO8.C18H15NO4.C17H15NO4S2.C17H16NO2.C16H15N2O.C16H17NO4S2.C15H16N2O3.C15H15NO6S2.C15H12NOS.BrH.4HI/c1-4-26-19(24)17-12-9-13-15(10-14(12)29-18(17)20(25)27-5-2)28-11(3)21(13)8-6-7-16(22)23;1-11-19(8-4-7-18(20)21)14-9-13-12-5-2-3-6-15(12)23-16(13)10-17(14)22-11;1-3-17(24-22-21-19)18-10(2)23-16-9-15-12(8-13(16)18)11-6-4-5-7-14(11)20-15;1-3-8-18-11(2)19-17-10-16-13(9-14(17)18)12-6-4-5-7-15(12)20-16;1-10-17(2)13-8-12-11-6-4-5-7-15(11)19-16(12)9-14(13)18(10)3;1-3-16(23-21-20-18)17-9(2)22-15-8-14-11(7-12(15)17)10-5-4-6-13(10)19-14;1-4-5-17-9(2)20-14-7-13-10(6-12(14)17)11(8-19-13)15(18)16-3;1-3-21-15(17)11-8-22-13-7-14-12(6-10(11)13)16(9(2)23-14)4-5-24(18,19)20;1-9-16(2)12-7-11-10-5-3-4-6-13(10)17-14(11)8-15(12)18-9;;;;;/h9-10H,4-8H2,1-3H3;2-3,5-6,9-10H,4,7-8H2,1H3;4-9,17H,3H2,1-2H3;4-7,9-10H,3,8H2,1-2H3;4-9H,1-3H3;7-8,16H,3-6H2,1-2H3;6-8H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3;3-8H,1-2H3;5*1H/q;;;2*+1;;;;+1;;;;;/p-2.
What are the key properties of 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide?
4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide has a molecular weight of 3429.83 g/mol, XLogP of 15.49, 32 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-bis(ethoxycarbonyl)-2-methylfuro[3,2-f][1,3]benzoxazol-1-ium-1-yl]butanoic acid;2,3-dimethyl-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;N,2-dimethyl-1-propylfuro[3,2-f][1,3]benzoxazol-1-ium-7-carboxamide;2-(7-ethoxycarbonyl-2-methylfuro[3,2-f][1,3]benzothiazol-1-ium-1-yl)ethanesulfonate;4-(2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium-3-yl)butanoic acid;2-methyl-3-(1-oxidoperoxysulfanylpropyl)-[1]benzofuro[3,2-f][1,3]benzothiazol-3-ium;5-methyl-6-(1-oxidoperoxysulfanylpropyl)-15-oxa-4-thia-6-azoniatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),5,8,10(14)-pentaene;2-methyl-3-propyl-[1]benzofuro[3,2-f][1,3]benzoxazol-3-ium;1,2,3-trimethyl-[1]benzofuro[2,3-f]benzimidazol-1-ium;bromide;tetraiodide is sourced from PubChem (CID 157324262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).