3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline

C19H24ClN6S+ — CID 87432930

IUPAC3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2nc(C)c(C)s2)c(Cl)c1
InChIInChI=1S/C19H24ClN6S/c1-5-26(11-10-25-9-8-24(4)13-25)16-6-7-18(17(20)12-16)22-23-19-21-14(2)15(3)27-19/h6-9,12-13H,5,10-11H2,1-4H3/q+1/b23-22+
InChIKeyWXXQTFMBZNIKCH-GHVJWSGMSA-N
MW403.96 g/mol
LogP4.98
Rot. Bonds7

About 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline

3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline (PubChem CID 87432930) has the molecular formula C19H24ClN6S+ and a molecular weight of 403.96 g/mol. Its IUPAC name is 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline
PubChem CID87432930
Molecular FormulaC19H24ClN6S+
Molecular Weight403.96 g/mol
Exact Mass403.15
IUPAC Name3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2nc(C)c(C)s2)c(Cl)c1
InChIInChI=1S/C19H24ClN6S/c1-5-26(11-10-25-9-8-24(4)13-25)16-6-7-18(17(20)12-16)22-23-19-21-14(2)15(3)27-19/h6-9,12-13H,5,10-11H2,1-4H3/q+1/b23-22+
InChIKeyWXXQTFMBZNIKCH-GHVJWSGMSA-N
XLogP4.98
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline?
The IUPAC name of 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline (CID 87432930) is 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline is CCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2nc(C)c(C)s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline?
The InChIKey is WXXQTFMBZNIKCH-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H24ClN6S/c1-5-26(11-10-25-9-8-24(4)13-25)16-6-7-18(17(20)12-16)22-23-19-21-14(2)15(3)27-19/h6-9,12-13H,5,10-11H2,1-4H3/q+1/b23-22+.
What are the key properties of 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline?
3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline has a molecular weight of 403.96 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline is sourced from PubChem (CID 87432930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).