bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate

C28H38N10O4S3+2 — CID 90355378

IUPACbis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate
SMILESCCN(CCCOS(=O)(=O)OCCCN(CC)c1ccc(/N=N/c2snc[n+]2C)cc1)c1ccc(/N=N/c2snc[n+]2C)cc1
InChIInChI=1S/C28H38N10O4S3/c1-5-37(25-13-9-23(10-14-25)31-33-27-35(3)21-29-43-27)17-7-19-41-45(39,40)42-20-8-18-38(6-2)26-15-11-24(12-16-26)32-34-28-36(4)22-30-44-28/h9-16,21-22H,5-8,17-20H2,1-4H3/q+2
InChIKeyGKFBOMABDOAIQP-UHFFFAOYSA-N
MW674.88 g/mol
LogP5.49
Rot. Bonds18

About bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate

bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate (PubChem CID 90355378) has the molecular formula C28H38N10O4S3+2 and a molecular weight of 674.88 g/mol. Its IUPAC name is bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate.

Molecular Properties

Compound Namebis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate
PubChem CID90355378
Molecular FormulaC28H38N10O4S3+2
Molecular Weight674.88 g/mol
Exact Mass674.22
IUPAC Namebis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate
SMILESCCN(CCCOS(=O)(=O)OCCCN(CC)c1ccc(/N=N/c2snc[n+]2C)cc1)c1ccc(/N=N/c2snc[n+]2C)cc1
InChIInChI=1S/C28H38N10O4S3/c1-5-37(25-13-9-23(10-14-25)31-33-27-35(3)21-29-43-27)17-7-19-41-45(39,40)42-20-8-18-38(6-2)26-15-11-24(12-16-26)32-34-28-36(4)22-30-44-28/h9-16,21-22H,5-8,17-20H2,1-4H3/q+2
InChIKeyGKFBOMABDOAIQP-UHFFFAOYSA-N
XLogP5.49
TPSA142.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1H-1,2,4-Triazolium, 5-[[4-(dimethylamino)phenyl]azo]-1,4-dimethyl-, (T-4)-dichlorobis(monomethyl sulfato-Oa(2))zincate(2-) (2:1)
CID 91982309
2-[N-methyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]ethyl sulfate
CID 89559011
2-[N-methyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]ethyl hydrogen sulfate
CID 89559012
2-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]ethyl hydrogen sulfate;[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino] propyl sulfate
CID 89559060
2-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]ethyl hydrogen sulfate
CID 89559061
2-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]ethyl sulfate
CID 89559099
3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl sulfate
CID 89559112
3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl hydrogen sulfate
CID 89559113
2-[N-methyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate
CID 89559114
2-[N-ethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate
CID 89559115
3-[N-ethyl-3-methyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl sulfate
CID 89559186
3-[N-ethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]propyl hydrogen sulfate
CID 89559190

Frequently Asked Questions

What is the IUPAC name of bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate?
The IUPAC name of bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate (CID 90355378) is bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate.
What is the SMILES notation for bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate?
The canonical SMILES for bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate is CCN(CCCOS(=O)(=O)OCCCN(CC)c1ccc(/N=N/c2snc[n+]2C)cc1)c1ccc(/N=N/c2snc[n+]2C)cc1.
What is the InChIKey of bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate?
The InChIKey is GKFBOMABDOAIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N10O4S3/c1-5-37(25-13-9-23(10-14-25)31-33-27-35(3)21-29-43-27)17-7-19-41-45(39,40)42-20-8-18-38(6-2)26-15-11-24(12-16-26)32-34-28-36(4)22-30-44-28/h9-16,21-22H,5-8,17-20H2,1-4H3/q+2.
What are the key properties of bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate?
bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate has a molecular weight of 674.88 g/mol, XLogP of 5.49, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate is sourced from PubChem (CID 90355378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).