3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline

C19H29N4O3S2+ — CID 58019307

IUPAC3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline
SMILESCCCN(CCC)c1ccc(/N=N/c2scc[n+]2CCCSOOO)c(C)c1
InChIInChI=1S/C19H28N4O3S2/c1-4-9-22(10-5-2)17-7-8-18(16(3)15-17)20-21-19-23(12-14-27-19)11-6-13-28-26-25-24/h7-8,12,14-15H,4-6,9-11,13H2,1-3H3/p+1
InChIKeyMUQHGIBBKSABER-UHFFFAOYSA-O
MW425.60 g/mol
LogP5.85
Rot. Bonds13

About 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline

3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline (PubChem CID 58019307) has the molecular formula C19H29N4O3S2+ and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline.

Molecular Properties

Compound Name3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline
PubChem CID58019307
Molecular FormulaC19H29N4O3S2+
Molecular Weight425.60 g/mol
Exact Mass425.17
IUPAC Name3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline
SMILESCCCN(CCC)c1ccc(/N=N/c2scc[n+]2CCCSOOO)c(C)c1
InChIInChI=1S/C19H28N4O3S2/c1-4-9-22(10-5-2)17-7-8-18(16(3)15-17)20-21-19-23(12-14-27-19)11-6-13-28-26-25-24/h7-8,12,14-15H,4-6,9-11,13H2,1-3H3/p+1
InChIKeyMUQHGIBBKSABER-UHFFFAOYSA-O
XLogP5.85
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline?
The IUPAC name of 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline (CID 58019307) is 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline.
What is the SMILES notation for 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline?
The canonical SMILES for 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline is CCCN(CCC)c1ccc(/N=N/c2scc[n+]2CCCSOOO)c(C)c1.
What is the InChIKey of 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline?
The InChIKey is MUQHGIBBKSABER-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O3S2/c1-4-9-22(10-5-2)17-7-8-18(16(3)15-17)20-21-19-23(12-14-27-19)11-6-13-28-26-25-24/h7-8,12,14-15H,4-6,9-11,13H2,1-3H3/p+1.
What are the key properties of 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline?
3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline has a molecular weight of 425.60 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,N-dipropyl-4-[[3-[3-(trioxidanylsulfanyl)propyl]-1,3-thiazol-3-ium-2-yl]diazenyl]aniline is sourced from PubChem (CID 58019307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).