N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate

C20H24N4O4S2 — CID 87610602

IUPACN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1c[n+](C)c(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)s1
InChIInChI=1S/C19H21N4S.CH4O4S/c1-15-13-23(3)19(24-15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;1-5-6(2,3)4/h4-13H,14H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBKOMNNWZSMVDGC-UHFFFAOYSA-M
MW448.57 g/mol
LogP4.03
Rot. Bonds6

About N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate

N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate (PubChem CID 87610602) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate.

Molecular Properties

Compound NameN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
PubChem CID87610602
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1c[n+](C)c(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)s1
InChIInChI=1S/C19H21N4S.CH4O4S/c1-15-13-23(3)19(24-15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;1-5-6(2,3)4/h4-13H,14H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBKOMNNWZSMVDGC-UHFFFAOYSA-M
XLogP4.03
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.03
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate?
The IUPAC name of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate (CID 87610602) is N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate.
What is the SMILES notation for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate?
The canonical SMILES for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate is COS(=O)(=O)[O-].Cc1c[n+](C)c(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)s1.
What is the InChIKey of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate?
The InChIKey is BKOMNNWZSMVDGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N4S.CH4O4S/c1-15-13-23(3)19(24-15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;1-5-6(2,3)4/h4-13H,14H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate?
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate has a molecular weight of 448.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate is sourced from PubChem (CID 87610602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).