2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid

C67H69N4O13S5+3 — CID 59085270

IUPAC2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid
SMILESCCC(=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
InChIInChI=1S/C67H66N4O13S5/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/p+3
InChIKeyJVTYAOXJUZAOLM-UHFFFAOYSA-Q
MW1298.64 g/mol
LogP13.97
Rot. Bonds25

About 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid

2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid (PubChem CID 59085270) has the molecular formula C67H69N4O13S5+3 and a molecular weight of 1298.64 g/mol. Its IUPAC name is 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid
PubChem CID59085270
Molecular FormulaC67H69N4O13S5+3
Molecular Weight1298.64 g/mol
Exact Mass1297.34
IUPAC Name2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid
SMILESCCC(=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
InChIInChI=1S/C67H66N4O13S5/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/p+3
InChIKeyJVTYAOXJUZAOLM-UHFFFAOYSA-Q
XLogP13.97
TPSA214.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.64
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid with MolForge

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Related Compounds

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
2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 91134053
4-[(2E)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzofuran-1-yl]propane-1-sulfonic acid;4-[5,6-dimethyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[(E)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid
CID 91169152
3-ethyl-2-{(1E)-2-[(E)-(3-ethyl-5-phenyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-butenyl}-5-phenyl-1,3-benzoxazol-3-ium 3-((2Z)-2-{(2E)-2-ethyl-3-[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]-2-propenylidene}-5-methoxy-1,3-benzothiazol-3
CID 126959877

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid?
The IUPAC name of 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid (CID 59085270) is 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid?
The canonical SMILES for 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid 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.
What is the InChIKey of 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid?
The InChIKey is JVTYAOXJUZAOLM-UHFFFAOYSA-Q. The full InChI is InChI=1S/C67H66N4O13S5/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/p+3.
What are the key properties of 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid?
2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid has a molecular weight of 1298.64 g/mol, XLogP of 13.97, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[4-[4-[2-[2-[(5,6-dimethoxy-2'-sulfospiro[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-sulfopropyl)-1,3-benzothiazol-3-ium-6-carboxylic acid is sourced from PubChem (CID 59085270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).