N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride

C27H34Cl2N8S2 — CID 130422108

IUPACN,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride
SMILESCC[n+]1ccsc1/N=N/c1ccc(N(C)CCCN(C)c2ccc(/N=N/c3scc[n+]3CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H34N8S2.2ClH/c1-5-34-18-20-36-26(34)30-28-22-8-12-24(13-9-22)32(3)16-7-17-33(4)25-14-10-23(11-15-25)29-31-27-35(6-2)19-21-37-27;;/h8-15,18-21H,5-7,16-17H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOCLSUOGTYHWWJJ-UHFFFAOYSA-L
MW605.67 g/mol
LogP1.23
Rot. Bonds12

About N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride

N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride (PubChem CID 130422108) has the molecular formula C27H34Cl2N8S2 and a molecular weight of 605.67 g/mol. Its IUPAC name is N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride.

Molecular Properties

Compound NameN,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride
PubChem CID130422108
Molecular FormulaC27H34Cl2N8S2
Molecular Weight605.67 g/mol
Exact Mass604.17
IUPAC NameN,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride
SMILESCC[n+]1ccsc1/N=N/c1ccc(N(C)CCCN(C)c2ccc(/N=N/c3scc[n+]3CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H34N8S2.2ClH/c1-5-34-18-20-36-26(34)30-28-22-8-12-24(13-9-22)32(3)16-7-17-33(4)25-14-10-23(11-15-25)29-31-27-35(6-2)19-21-37-27;;/h8-15,18-21H,5-7,16-17H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOCLSUOGTYHWWJJ-UHFFFAOYSA-L
XLogP1.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 51.23
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 121364421
N-methyl-N-[2-[2-[2-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline dichloride
CID 130422065
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
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732812
zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
CID 138400967
carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine
CID 160893105
2-[2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol
CID 59767412
N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 121364382
4-[[4-[(4-chlorophenyl)diazenyl]phenyl]diazenyl]-N-hexyl-N-methylaniline
CID 71322374
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CID 89273655
carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 160676728
2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol
CID 91351571

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride?
The IUPAC name of N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride (CID 130422108) is N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride.
What is the SMILES notation for N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride?
The canonical SMILES for N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride is CC[n+]1ccsc1/N=N/c1ccc(N(C)CCCN(C)c2ccc(/N=N/c3scc[n+]3CC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride?
The InChIKey is OCLSUOGTYHWWJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H34N8S2.2ClH/c1-5-34-18-20-36-26(34)30-28-22-8-12-24(13-9-22)32(3)16-7-17-33(4)25-14-10-23(11-15-25)29-31-27-35(6-2)19-21-37-27;;/h8-15,18-21H,5-7,16-17H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride?
N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride has a molecular weight of 605.67 g/mol, XLogP of 1.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride is sourced from PubChem (CID 130422108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).