4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid

C70H86N10O17S5+2 — CID 54270556

IUPAC4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid
SMILESCCC(/C=C1\Oc2cc3ccccc3cc2N1CCCC(C)S(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCCC(C)S(=O)(=O)O.CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)O)=C\c1oc2ccccc2[n+]1CCS(=O)(=O)O.CCN(C)c1nc(NO)nc(NO)n1
InChIInChI=1S/C37H40N2O8S2.C27H32N2O7S3.C6H12N6O2/c1-4-27(21-35-38(19-9-11-25(2)48(40,41)42)32-23-29-14-5-6-15-30(29)24-34(32)47-35)22-36-39(20-10-12-26(3)49(43,44)45)37-31-16-8-7-13-28(31)17-18-33(37)46-36;1-4-21(17-26-28(12-14-39(33,34)35)22-9-5-6-10-24(22)36-26)18-27-29(11-7-8-13-38(30,31)32)23-15-19(2)20(3)16-25(23)37-27;1-3-12(2)6-8-4(10-13)7-5(9-6)11-14/h5-8,13-18,21-26H,4,9-12,19-20H2,1-3H3,(H-,40,41,42,43,44,45);5-6,9-10,15-18H,4,7-8,11-14H2,1-3H3,(H-,30,31,32,33,34,35);13-14H,3H2,1-2H3,(H2,7,8,9,10,11)/p+2
InChIKeySYVSXHNZBDFQJU-UHFFFAOYSA-P
MW1499.85 g/mol
LogP12.74
Rot. Bonds28

About 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid

4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid (PubChem CID 54270556) has the molecular formula C70H86N10O17S5+2 and a molecular weight of 1499.85 g/mol. Its IUPAC name is 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid.

Molecular Properties

Compound Name4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid
PubChem CID54270556
Molecular FormulaC70H86N10O17S5+2
Molecular Weight1499.85 g/mol
Exact Mass1498.48
IUPAC Name4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid
SMILESCCC(/C=C1\Oc2cc3ccccc3cc2N1CCCC(C)S(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCCC(C)S(=O)(=O)O.CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)O)=C\c1oc2ccccc2[n+]1CCS(=O)(=O)O.CCN(C)c1nc(NO)nc(NO)n1
InChIInChI=1S/C37H40N2O8S2.C27H32N2O7S3.C6H12N6O2/c1-4-27(21-35-38(19-9-11-25(2)48(40,41)42)32-23-29-14-5-6-15-30(29)24-34(32)47-35)22-36-39(20-10-12-26(3)49(43,44)45)37-31-16-8-7-13-28(31)17-18-33(37)46-36;1-4-21(17-26-28(12-14-39(33,34)35)22-9-5-6-10-24(22)36-26)18-27-29(11-7-8-13-38(30,31)32)23-15-19(2)20(3)16-25(23)37-27;1-3-12(2)6-8-4(10-13)7-5(9-6)11-14/h5-8,13-18,21-26H,4,9-12,19-20H2,1-3H3,(H-,40,41,42,43,44,45);5-6,9-10,15-18H,4,7-8,11-14H2,1-3H3,(H-,30,31,32,33,34,35);13-14H,3H2,1-2H3,(H2,7,8,9,10,11)/p+2
InChIKeySYVSXHNZBDFQJU-UHFFFAOYSA-P
XLogP12.74
TPSA373.66 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001499.85
LogP ≤ 512.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid with MolForge

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Related Compounds

sodium 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 20665761
potassium 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20710554
3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 20710555
4-[(2Z)-5-bromo-2-[(2E)-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid;4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid
CID 53879572
3-[2-[3-Ethyl-5-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)pent-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 54384544
3-[2-[[3-[2-(Methanesulfonamido)-2-oxoethyl]benzo[f][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 57932282
3-[2-[[3-[2-(Methanesulfonamido)-2-oxoethyl]benzo[f][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 57932283
3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-Sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
CID 58798347
Sodium 3-[5,6-dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59038654
3-[5,6-Dimethyl-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59038655
3-[2-[[5-(Methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 59098840
3-[2-[[5-(Methylsulfonylcarbamoyl)-3-[6-oxo-6-[1-[5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]pentylamino]hexyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 59098841

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid?
The IUPAC name of 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid (CID 54270556) is 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid.
What is the SMILES notation for 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid?
The canonical SMILES for 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid is CCC(/C=C1\Oc2cc3ccccc3cc2N1CCCC(C)S(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1CCCC(C)S(=O)(=O)O.CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)O)=C\c1oc2ccccc2[n+]1CCS(=O)(=O)O.CCN(C)c1nc(NO)nc(NO)n1.
What is the InChIKey of 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid?
The InChIKey is SYVSXHNZBDFQJU-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H40N2O8S2.C27H32N2O7S3.C6H12N6O2/c1-4-27(21-35-38(19-9-11-25(2)48(40,41)42)32-23-29-14-5-6-15-30(29)24-34(32)47-35)22-36-39(20-10-12-26(3)49(43,44)45)37-31-16-8-7-13-28(31)17-18-33(37)46-36;1-4-21(17-26-28(12-14-39(33,34)35)22-9-5-6-10-24(22)36-26)18-27-29(11-7-8-13-38(30,31)32)23-15-19(2)20(3)16-25(23)37-27;1-3-12(2)6-8-4(10-13)7-5(9-6)11-14/h5-8,13-18,21-26H,4,9-12,19-20H2,1-3H3,(H-,40,41,42,43,44,45);5-6,9-10,15-18H,4,7-8,11-14H2,1-3H3,(H-,30,31,32,33,34,35);13-14H,3H2,1-2H3,(H2,7,8,9,10,11)/p+2.
What are the key properties of 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid?
4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid has a molecular weight of 1499.85 g/mol, XLogP of 12.74, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-5,6-dimethyl-2-[(2E)-2-[[3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;N-[4-[ethyl(methyl)amino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine;5-[(2Z)-2-[(2E)-2-[[1-(4-sulfopentyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]pentane-2-sulfonic acid is sourced from PubChem (CID 54270556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).