3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C35H45N2O8S4+ — CID 58697411

IUPAC3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCOc1ccc2c(c1)N(CCCOS(=O)O)C(=CC1=C(C)C(=Cc3sc4ccc(OCC)cc4[n+]3CCCS(=O)(=O)O)CC(CC)C1)S2
InChIInChI=1S/C35H44N2O8S4/c1-5-25-18-26(20-34-36(14-8-16-45-48(38)39)30-22-28(43-6-2)10-12-32(30)46-34)24(4)27(19-25)21-35-37(15-9-17-49(40,41)42)31-23-29(44-7-3)11-13-33(31)47-35/h10-13,20-23,25H,5-9,14-19H2,1-4H3,(H-,38,39,40,41,42)/p+1
InChIKeyCEDZDBVOXXDFPS-UHFFFAOYSA-O
MW750.02 g/mol
LogP7.78
Rot. Bonds16

About 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 58697411) has the molecular formula C35H45N2O8S4+ and a molecular weight of 750.02 g/mol. Its IUPAC name is 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID58697411
Molecular FormulaC35H45N2O8S4+
Molecular Weight750.02 g/mol
Exact Mass749.21
IUPAC Name3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCOc1ccc2c(c1)N(CCCOS(=O)O)C(=CC1=C(C)C(=Cc3sc4ccc(OCC)cc4[n+]3CCCS(=O)(=O)O)CC(CC)C1)S2
InChIInChI=1S/C35H44N2O8S4/c1-5-25-18-26(20-34-36(14-8-16-45-48(38)39)30-22-28(43-6-2)10-12-32(30)46-34)24(4)27(19-25)21-35-37(15-9-17-49(40,41)42)31-23-29(44-7-3)11-13-33(31)47-35/h10-13,20-23,25H,5-9,14-19H2,1-4H3,(H-,38,39,40,41,42)/p+1
InChIKeyCEDZDBVOXXDFPS-UHFFFAOYSA-O
XLogP7.78
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.02
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-methoxy-2-[[5-methoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 59910809
3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 44669600
3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59097490
3-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 135777628
3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177444595
3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54269624
3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium
CID 44669599
3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate
CID 54299013
3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912461
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13007005
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
3-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 58654808

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 58697411) is 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CCOc1ccc2c(c1)N(CCCOS(=O)O)C(=CC1=C(C)C(=Cc3sc4ccc(OCC)cc4[n+]3CCCS(=O)(=O)O)CC(CC)C1)S2.
What is the InChIKey of 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is CEDZDBVOXXDFPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N2O8S4/c1-5-25-18-26(20-34-36(14-8-16-45-48(38)39)30-22-28(43-6-2)10-12-32(30)46-34)24(4)27(19-25)21-35-37(15-9-17-49(40,41)42)31-23-29(44-7-3)11-13-33(31)47-35/h10-13,20-23,25H,5-9,14-19H2,1-4H3,(H-,38,39,40,41,42)/p+1.
What are the key properties of 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 750.02 g/mol, XLogP of 7.78, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-2-[[3-[[5-ethoxy-3-(3-sulfinooxypropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-ethyl-2-methylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58697411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).