2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

C125H123N8O16S6+5 — CID 54014580

About 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (PubChem CID 54014580) has the molecular formula C125H123N8O16S6+5 and a molecular weight of 2185.80 g/mol. Its IUPAC name is 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• PubChem CID: 54014580
• Molecular Formula: C125H123N8O16S6+5
• Molecular Weight: 2185.80 g/mol
• Exact Mass: 2183.74
• IUPAC Name: 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• SMILES: CCC(=C/c1sc2ccc(-c3ccccc3)cc2[n+]1Cc1ccccc1C)/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)O.CC[n+]1ccccc1.CC[n+]1ccccc1.COc1ccc(C(C[n+]2c(C=C3C=Cc4ccccc4N3CCCCS(=O)(=O)O)ccc3ccccc32)S(=O)(=O)O)cc1.O=C(O)CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCOc2ccccc2C(=O)O)Oc2ccc3ccccc3c21
• InChI: InChI=1S/C43H40N2O3S3.C36H28N2O6S.C32H32N2O7S2.2C7H10N/c1-4-32(25-42-44(24-23-31(3)51(46,47)48)38-27-35(19-21-40(38)49-42)33-14-7-5-8-15-33)26-43-45(29-37-18-12-11-13-30(37)2)39-28-36(20-22-41(39)50-43)34-16-9-6-10-17-34;39-33(40)14-7-19-37-31(44-29-17-15-23-8-1-3-10-25(23)34(29)37)22-32-38(20-21-43-28-13-6-5-12-27(28)36(41)42)35-26-11-4-2-9-24(26)16-18-30(35)45-32;1-41-29-18-14-26(15-19-29)32(43(38,39)40)23-34-28(17-13-25-9-3-5-11-31(25)34)22-27-16-12-24-8-2-4-10-30(24)33(27)20-6-7-21-42(35,36)37;2*1-2-8-6-4-3-5-7-8/h5-22,25-28,31H,4,23-24,29H2,1-3H3;1-6,8-13,15-18,22H,7,14,19-21H2,(H-,39,40,41,42);2-5,8-19,22,32H,6-7,20-21,23H2,1H3,(H-,35,36,37,38,39,40);2*3-7H,2H2,1H3/q;;;2*+1/p+3
• InChIKey: QPDXOMHCEWIZMT-UHFFFAOYSA-Q
• XLogP: 25.42
• TPSA: 294.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.80
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The IUPAC name of 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (CID 54014580) is 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

What is the SMILES notation for 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The canonical SMILES for 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is CCC(=C/c1sc2ccc(-c3ccccc3)cc2[n+]1Cc1ccccc1C)/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)O.CC[n+]1ccccc1.CC[n+]1ccccc1.COc1ccc(C(C[n+]2c(C=C3C=Cc4ccccc4N3CCCCS(=O)(=O)O)ccc3ccccc32)S(=O)(=O)O)cc1.O=C(O)CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCOc2ccccc2C(=O)O)Oc2ccc3ccccc3c21.

What is the InChIKey of 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The InChIKey is QPDXOMHCEWIZMT-UHFFFAOYSA-Q. The full InChI is InChI=1S/C43H40N2O3S3.C36H28N2O6S.C32H32N2O7S2.2C7H10N/c1-4-32(25-42-44(24-23-31(3)51(46,47)48)38-27-35(19-21-40(38)49-42)33-14-7-5-8-15-33)26-43-45(29-37-18-12-11-13-30(37)2)39-28-36(20-22-41(39)50-43)34-16-9-6-10-17-34;39-33(40)14-7-19-37-31(44-29-17-15-23-8-1-3-10-25(23)34(29)37)22-32-38(20-21-43-28-13-6-5-12-27(28)36(41)42)35-26-11-4-2-9-24(26)16-18-30(35)45-32;1-41-29-18-14-26(15-19-29)32(43(38,39)40)23-34-28(17-13-25-9-3-5-11-31(25)34)22-27-16-12-24-8-2-4-10-30(24)33(27)20-6-7-21-42(35,36)37;2*1-2-8-6-4-3-5-7-8/h5-22,25-28,31H,4,23-24,29H2,1-3H3;1-6,8-13,15-18,22H,7,14,19-21H2,(H-,39,40,41,42);2-5,8-19,22,32H,6-7,20-21,23H2,1H3,(H-,35,36,37,38,39,40);2*3-7H,2H2,1H3/q;;;2*+1/p+3.

What are the key properties of 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid has a molecular weight of 2185.80 g/mol, XLogP of 25.42, 34 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 54014580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).