4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C82H86Cl3N12O19S10- — CID 91246924

IUPAC4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.CCN(C)c1nc(NO)nc(NO)n1.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/c1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2.O=S(=O)([O-])CCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C26H23ClN2O7S3.C26H26N2O7S4.C24H26Cl2N2O3S3.C6H12N6O2/c27-20-8-10-24-22(16-20)29(11-4-13-38(30,31)32)26(37-24)17-25-28(12-14-39(33,34)35)21-15-19(7-9-23(21)36-25)18-5-2-1-3-6-18;1-35-19-9-11-22-21(16-19)27(12-4-14-38(29,30)31)24(36-22)17-25-28(13-5-15-39(32,33)34)26-20-7-3-2-6-18(20)8-10-23(26)37-25;1-15(2)8-10-27-19-12-17(25)4-6-21(19)32-23(27)14-24-28(11-9-16(3)34(29,30)31)20-13-18(26)5-7-22(20)33-24;1-3-12(2)6-8-4(10-13)7-5(9-6)11-14/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33,34,35);2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33,34);4-7,12-16H,8-11H2,1-3H3;13-14H,3H2,1-2H3,(H2,7,8,9,10,11)/p-1
InChIKeyHXQZTICSOFAMLW-UHFFFAOYSA-M
MW1970.68 g/mol
LogP15.37
Rot. Bonds31

About 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 91246924) has the molecular formula C82H86Cl3N12O19S10- and a molecular weight of 1970.68 g/mol. Its IUPAC name is 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID91246924
Molecular FormulaC82H86Cl3N12O19S10-
Molecular Weight1970.68 g/mol
Exact Mass1967.24
IUPAC Name4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.CCN(C)c1nc(NO)nc(NO)n1.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/c1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2.O=S(=O)([O-])CCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C26H23ClN2O7S3.C26H26N2O7S4.C24H26Cl2N2O3S3.C6H12N6O2/c27-20-8-10-24-22(16-20)29(11-4-13-38(30,31)32)26(37-24)17-25-28(12-14-39(33,34)35)21-15-19(7-9-23(21)36-25)18-5-2-1-3-6-18;1-35-19-9-11-22-21(16-19)27(12-4-14-38(29,30)31)24(36-22)17-25-28(13-5-15-39(32,33)34)26-20-7-3-2-6-18(20)8-10-23(26)37-25;1-15(2)8-10-27-19-12-17(25)4-6-21(19)32-23(27)14-24-28(11-9-16(3)34(29,30)31)20-13-18(26)5-7-22(20)33-24;1-3-12(2)6-8-4(10-13)7-5(9-6)11-14/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33,34,35);2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33,34);4-7,12-16H,8-11H2,1-3H3;13-14H,3H2,1-2H3,(H2,7,8,9,10,11)/p-1
InChIKeyHXQZTICSOFAMLW-UHFFFAOYSA-M
XLogP15.37
TPSA429.42 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001970.68
LogP ≤ 515.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 91246924) is 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.CCN(C)c1nc(NO)nc(NO)n1.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/c1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2.O=S(=O)([O-])CCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is HXQZTICSOFAMLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23ClN2O7S3.C26H26N2O7S4.C24H26Cl2N2O3S3.C6H12N6O2/c27-20-8-10-24-22(16-20)29(11-4-13-38(30,31)32)26(37-24)17-25-28(12-14-39(33,34)35)21-15-19(7-9-23(21)36-25)18-5-2-1-3-6-18;1-35-19-9-11-22-21(16-19)27(12-4-14-38(29,30)31)24(36-22)17-25-28(13-5-15-39(32,33)34)26-20-7-3-2-6-18(20)8-10-23(26)37-25;1-15(2)8-10-27-19-12-17(25)4-6-21(19)32-23(27)14-24-28(11-9-16(3)34(29,30)31)20-13-18(26)5-7-22(20)33-24;1-3-12(2)6-8-4(10-13)7-5(9-6)11-14/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33,34,35);2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33,34);4-7,12-16H,8-11H2,1-3H3;13-14H,3H2,1-2H3,(H2,7,8,9,10,11)/p-1.
What are the key properties of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 1970.68 g/mol, XLogP of 15.37, 31 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 91246924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).