bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate

C36H40N8O4S3+2 — CID 90355897

IUPACbis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
SMILESCCN(CCOS(=O)(=O)OCCN(CC)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C36H40N8O4S3/c1-5-43(29-19-15-27(16-20-29)37-39-35-41(3)31-11-7-9-13-33(31)49-35)23-25-47-51(45,46)48-26-24-44(6-2)30-21-17-28(18-22-30)38-40-36-42(4)32-12-8-10-14-34(32)50-36/h7-22H,5-6,23-26H2,1-4H3/q+2
InChIKeyNFWGOECCYPMRKF-UHFFFAOYSA-N
MW744.97 g/mol
LogP8.23
Rot. Bonds16

About bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate

bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate (PubChem CID 90355897) has the molecular formula C36H40N8O4S3+2 and a molecular weight of 744.97 g/mol. Its IUPAC name is bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate.

Molecular Properties

Compound Namebis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
PubChem CID90355897
Molecular FormulaC36H40N8O4S3+2
Molecular Weight744.97 g/mol
Exact Mass744.23
IUPAC Namebis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
SMILESCCN(CCOS(=O)(=O)OCCN(CC)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C36H40N8O4S3/c1-5-43(29-19-15-27(16-20-29)37-39-35-41(3)31-11-7-9-13-33(31)49-35)23-25-47-51(45,46)48-26-24-44(6-2)30-21-17-28(18-22-30)38-40-36-42(4)32-12-8-10-14-34(32)50-36/h7-22H,5-6,23-26H2,1-4H3/q+2
InChIKeyNFWGOECCYPMRKF-UHFFFAOYSA-N
XLogP8.23
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.97
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?
The IUPAC name of bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate (CID 90355897) is bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate.
What is the SMILES notation for bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?
The canonical SMILES for bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate is CCN(CCOS(=O)(=O)OCCN(CC)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1.
What is the InChIKey of bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?
The InChIKey is NFWGOECCYPMRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O4S3/c1-5-43(29-19-15-27(16-20-29)37-39-35-41(3)31-11-7-9-13-33(31)49-35)23-25-47-51(45,46)48-26-24-44(6-2)30-21-17-28(18-22-30)38-40-36-42(4)32-12-8-10-14-34(32)50-36/h7-22H,5-6,23-26H2,1-4H3/q+2.
What are the key properties of bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?
bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate has a molecular weight of 744.97 g/mol, XLogP of 8.23, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate is sourced from PubChem (CID 90355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).