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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C63H73Cl3N8O10S4+2 — CID 91531571

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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)/C=C1/Oc2ccc(Cl)cc2N1CCC(C)C.CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C34H37ClN2O5S.C24H26Cl2N2O3S3.C5H8N4O2/c1-5-25(19-33-36(17-15-23(2)3)30-22-28(35)12-14-32(30)42-33)20-34-37(18-16-24(4)43(38,39)40)29-21-27(11-13-31(29)41-34)26-9-7-6-8-10-26;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;1-9-3-2(7-5(9)11)6-4(10)8-3/h6-14,19-24H,5,15-18H2,1-4H3;4-7,12-16H,8-11H2,1-3H3;2-3H,1H3,(H,7,11)(H2,6,8,10)/p+2
InChIKeyFNBJIIGCKREWJG-UHFFFAOYSA-P
MW1336.95 g/mol
LogP14.01
Rot. Bonds19

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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 91531571) has the molecular formula C63H73Cl3N8O10S4+2 and a molecular weight of 1336.95 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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID91531571
Molecular FormulaC63H73Cl3N8O10S4+2
Molecular Weight1336.95 g/mol
Exact Mass1334.34
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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)/C=C1/Oc2ccc(Cl)cc2N1CCC(C)C.CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C34H37ClN2O5S.C24H26Cl2N2O3S3.C5H8N4O2/c1-5-25(19-33-36(17-15-23(2)3)30-22-28(35)12-14-32(30)42-33)20-34-37(18-16-24(4)43(38,39)40)29-21-27(11-13-31(29)41-34)26-9-7-6-8-10-26;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;1-9-3-2(7-5(9)11)6-4(10)8-3/h6-14,19-24H,5,15-18H2,1-4H3;4-7,12-16H,8-11H2,1-3H3;2-3H,1H3,(H,7,11)(H2,6,8,10)/p+2
InChIKeyFNBJIIGCKREWJG-UHFFFAOYSA-P
XLogP14.01
TPSA218.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.95
LogP ≤ 514.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', '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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione 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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 91531571) 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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is CC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)/C=C1/Oc2ccc(Cl)cc2N1CCC(C)C.CN1C(=O)NC2NC(=O)NC21.
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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is FNBJIIGCKREWJG-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H37ClN2O5S.C24H26Cl2N2O3S3.C5H8N4O2/c1-5-25(19-33-36(17-15-23(2)3)30-22-28(35)12-14-32(30)42-33)20-34-37(18-16-24(4)43(38,39)40)29-21-27(11-13-31(29)41-34)26-9-7-6-8-10-26;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;1-9-3-2(7-5(9)11)6-4(10)8-3/h6-14,19-24H,5,15-18H2,1-4H3;4-7,12-16H,8-11H2,1-3H3;2-3H,1H3,(H,7,11)(H2,6,8,10)/p+2.
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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 1336.95 g/mol, XLogP of 14.01, 19 rotatable bonds, 5 hydrogen bond donors, and 12 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;4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-methylbutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid;4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 91531571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).