6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide

C109H115Br2N11O23S3 — CID 159520898

IUPAC6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide
SMILESCC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCCCC(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1oc2cc3[nH]c4ccc(SOO[O-])cc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3[nH]c4ccccc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3c(cc2[n+]1C)c1ccccc1n3C.Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1ccccc1n3CCCSOO[O-].[Br-].[Br-]
InChIInChI=1S/C23H25N3O4.C23H26N2O6S.C20H20N2O6S.C20H20N2O3.C16H15N2O.C7H8O3S.2BrH/c1-14(27)24-16-8-9-19-17(11-16)18-12-21-22(13-20(18)25(19)3)30-15(2)26(21)10-6-4-5-7-23(28)29;1-16-24(11-6-2-3-10-23(26)27)21-14-18-17-8-4-5-9-19(17)25(12-7-13-32-31-30-28)20(18)15-22(21)29-16;1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29-28-27-25)6-7-16(14)21-17(15)11-19(18)26-12;1-13-22(10-6-2-3-9-20(23)24)18-11-15-14-7-4-5-8-16(14)21-17(15)12-19(18)25-13;1-10-17(2)15-8-12-11-6-4-5-7-13(11)18(3)14(12)9-16(15)19-10;1-6-2-4-7(5-3-6)11(8,9)10;;/h8-9,11-13H,4-7,10H2,1-3H3,(H-,24,27,28,29);4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H-,26,27,28);6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25);4-5,7-8,11-12,21H,2-3,6,9-10H2,1H3;4-9H,1-3H3;2-5H,1H3,(H,8,9,10);2*1H/q;;;;+1;;;/p-1
InChIKeyJYOPVEMZQBJLNV-UHFFFAOYSA-M
MW2203.18 g/mol
LogP14.29
Rot. Bonds35

About 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide

6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide (PubChem CID 159520898) has the molecular formula C109H115Br2N11O23S3 and a molecular weight of 2203.18 g/mol. Its IUPAC name is 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide.

Molecular Properties

Compound Name6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide
PubChem CID159520898
Molecular FormulaC109H115Br2N11O23S3
Molecular Weight2203.18 g/mol
Exact Mass2199.57
IUPAC Name6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide
SMILESCC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCCCC(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1oc2cc3[nH]c4ccc(SOO[O-])cc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3[nH]c4ccccc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3c(cc2[n+]1C)c1ccccc1n3C.Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1ccccc1n3CCCSOO[O-].[Br-].[Br-]
InChIInChI=1S/C23H25N3O4.C23H26N2O6S.C20H20N2O6S.C20H20N2O3.C16H15N2O.C7H8O3S.2BrH/c1-14(27)24-16-8-9-19-17(11-16)18-12-21-22(13-20(18)25(19)3)30-15(2)26(21)10-6-4-5-7-23(28)29;1-16-24(11-6-2-3-10-23(26)27)21-14-18-17-8-4-5-9-19(17)25(12-7-13-32-31-30-28)20(18)15-22(21)29-16;1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29-28-27-25)6-7-16(14)21-17(15)11-19(18)26-12;1-13-22(10-6-2-3-9-20(23)24)18-11-15-14-7-4-5-8-16(14)21-17(15)12-19(18)25-13;1-10-17(2)15-8-12-11-6-4-5-7-13(11)18(3)14(12)9-16(15)19-10;1-6-2-4-7(5-3-6)11(8,9)10;;/h8-9,11-13H,4-7,10H2,1-3H3,(H-,24,27,28,29);4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H-,26,27,28);6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25);4-5,7-8,11-12,21H,2-3,6,9-10H2,1H3;4-9H,1-3H3;2-5H,1H3,(H,8,9,10);2*1H/q;;;;+1;;;/p-1
InChIKeyJYOPVEMZQBJLNV-UHFFFAOYSA-M
XLogP14.29
TPSA450.01 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002203.18
LogP ≤ 514.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide?
The IUPAC name of 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide (CID 159520898) is 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide.
What is the SMILES notation for 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide?
The canonical SMILES for 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide is CC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCCCC(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1oc2cc3[nH]c4ccc(SOO[O-])cc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3[nH]c4ccccc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3c(cc2[n+]1C)c1ccccc1n3C.Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1ccccc1n3CCCSOO[O-].[Br-].[Br-].
What is the InChIKey of 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide?
The InChIKey is JYOPVEMZQBJLNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N3O4.C23H26N2O6S.C20H20N2O6S.C20H20N2O3.C16H15N2O.C7H8O3S.2BrH/c1-14(27)24-16-8-9-19-17(11-16)18-12-21-22(13-20(18)25(19)3)30-15(2)26(21)10-6-4-5-7-23(28)29;1-16-24(11-6-2-3-10-23(26)27)21-14-18-17-8-4-5-9-19(17)25(12-7-13-32-31-30-28)20(18)15-22(21)29-16;1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29-28-27-25)6-7-16(14)21-17(15)11-19(18)26-12;1-13-22(10-6-2-3-9-20(23)24)18-11-15-14-7-4-5-8-16(14)21-17(15)12-19(18)25-13;1-10-17(2)15-8-12-11-6-4-5-7-13(11)18(3)14(12)9-16(15)19-10;1-6-2-4-7(5-3-6)11(8,9)10;;/h8-9,11-13H,4-7,10H2,1-3H3,(H-,24,27,28,29);4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H-,26,27,28);6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25);4-5,7-8,11-12,21H,2-3,6,9-10H2,1H3;4-9H,1-3H3;2-5H,1H3,(H,8,9,10);2*1H/q;;;;+1;;;/p-1.
What are the key properties of 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide?
6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide has a molecular weight of 2203.18 g/mol, XLogP of 14.29, 35 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-acetamido-2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;4-methylbenzenesulfonate;6-(2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid;6-[2-methyl-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid;2,3,9-trimethyl-[1,3]oxazolo[5,4-b]carbazol-3-ium;dibromide is sourced from PubChem (CID 159520898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).