carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

C28H36N8S2 — CID 159821817

IUPACcarbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCC[n+]1ccsc1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4scc[n+]4CC)cc3)CC2)cc1.[CH3-].[CH3-]
InChIInChI=1S/C26H30N8S2.2CH3/c1-3-31-17-19-35-25(31)29-27-21-5-9-23(10-6-21)33-13-15-34(16-14-33)24-11-7-22(8-12-24)28-30-26-32(4-2)18-20-36-26;;/h5-12,17-20H,3-4,13-16H2,1-2H3;2*1H3/q+2;2*-1
InChIKeyNMIJFFDPNJGRJH-UHFFFAOYSA-N
MW548.79 g/mol
LogP7.48
Rot. Bonds8

About carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (PubChem CID 159821817) has the molecular formula C28H36N8S2 and a molecular weight of 548.79 g/mol. Its IUPAC name is carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.

Molecular Properties

Compound Namecarbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
PubChem CID159821817
Molecular FormulaC28H36N8S2
Molecular Weight548.79 g/mol
Exact Mass548.25
IUPAC Namecarbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCC[n+]1ccsc1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4scc[n+]4CC)cc3)CC2)cc1.[CH3-].[CH3-]
InChIInChI=1S/C26H30N8S2.2CH3/c1-3-31-17-19-35-25(31)29-27-21-5-9-23(10-6-21)33-13-15-34(16-14-33)24-11-7-22(8-12-24)28-30-26-32(4-2)18-20-36-26;;/h5-12,17-20H,3-4,13-16H2,1-2H3;2*1H3/q+2;2*-1
InChIKeyNMIJFFDPNJGRJH-UHFFFAOYSA-N
XLogP7.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene chloride
CID 145088077
N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride
CID 130422108
[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 121366193
4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
CID 59767419
[4-(azepan-1-yl)phenyl]-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 121366194
(1,3-diethylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene
CID 145088080
methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene
CID 121366173
(1,3-diethyl-4-methylimidazol-1-ium-2-yl)-(4-thiomorpholin-4-ylphenyl)diazene
CID 145088093
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol
CID 91351571
(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 91080593
zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
CID 138400967

Frequently Asked Questions

What is the IUPAC name of carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The IUPAC name of carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (CID 159821817) is carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.
What is the SMILES notation for carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The canonical SMILES for carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is CC[n+]1ccsc1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4scc[n+]4CC)cc3)CC2)cc1.[CH3-].[CH3-].
What is the InChIKey of carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The InChIKey is NMIJFFDPNJGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8S2.2CH3/c1-3-31-17-19-35-25(31)29-27-21-5-9-23(10-6-21)33-13-15-34(16-14-33)24-11-7-22(8-12-24)28-30-26-32(4-2)18-20-36-26;;/h5-12,17-20H,3-4,13-16H2,1-2H3;2*1H3/q+2;2*-1.
What are the key properties of carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene has a molecular weight of 548.79 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is sourced from PubChem (CID 159821817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).