disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate

C67H66N4Na2O13S5+2 — CID 59085269

About disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate

disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate (PubChem CID 59085269) has the molecular formula C67H66N4Na2O13S5+2 and a molecular weight of 1341.59 g/mol. Its IUPAC name is disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate.

Molecular Properties

• Compound Name: disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate
• PubChem CID: 59085269
• Molecular Formula: C67H66N4Na2O13S5+2
• Molecular Weight: 1341.59 g/mol
• Exact Mass: 1340.30
• IUPAC Name: disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate
• SMILES: CCC(=Cc1oc2cc(-c3ccccc3)ccc2[n+]1CCCCOC(=O)CCCN1C(=CC(=Cc2sc3cc(C(=O)[O-])ccc3[n+]2CCCS(=O)(=O)[O-])CC)Sc2ccc(-c3ccccc3)cc21)C=C1Sc2cc(OC)c(OC)cc2[N+]12CCC2S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C67H66N4O13S5.2Na/c1-5-44(38-64-71(32-28-65(71)89(78,79)80)54-42-56(81-3)57(82-4)43-60(54)87-64)35-61-68(51-25-22-49(40-55(51)84-61)47-19-11-8-12-20-47)29-13-14-33-83-66(72)21-15-30-70-53-39-48(46-17-9-7-10-18-46)24-27-58(53)85-63(70)37-45(6-2)36-62-69(31-16-34-88(75,76)77)52-26-23-50(67(73)74)41-59(52)86-62;;/h7-12,17-20,22-27,35-43,65H,5-6,13-16,21,28-34H2,1-4H3;;/q;2*+1
• InChIKey: UFBXUBFHUUIGRH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 223.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate?

The IUPAC name of disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate (CID 59085269) is disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate.

What is the SMILES notation for disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate?

The canonical SMILES for disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate is CCC(=Cc1oc2cc(-c3ccccc3)ccc2[n+]1CCCCOC(=O)CCCN1C(=CC(=Cc2sc3cc(C(=O)[O-])ccc3[n+]2CCCS(=O)(=O)[O-])CC)Sc2ccc(-c3ccccc3)cc21)C=C1Sc2cc(OC)c(OC)cc2[N+]12CCC2S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate?

The InChIKey is UFBXUBFHUUIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66N4O13S5.2Na/c1-5-44(38-64-71(32-28-65(71)89(78,79)80)54-42-56(81-3)57(82-4)43-60(54)87-64)35-61-68(51-25-22-49(40-55(51)84-61)47-19-11-8-12-20-47)29-13-14-33-83-66(72)21-15-30-70-53-39-48(46-17-9-7-10-18-46)24-27-58(53)85-63(70)37-45(6-2)36-62-69(31-16-34-88(75,76)77)52-26-23-50(67(73)74)41-59(52)86-62;;/h7-12,17-20,22-27,35-43,65H,5-6,13-16,21,28-34H2,1-4H3;;/q;2*+1.

What are the key properties of disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate?

disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate has a molecular weight of 1341.59 g/mol, XLogP of 5.95, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]butoxy]-4-oxobutyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-6-carboxylate is sourced from PubChem (CID 59085269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).