(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene

C14H18N3OS+ — CID 91080593

IUPAC(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene
SMILESCCCCOc1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C14H18N3OS/c1-3-4-10-18-13-7-5-12(6-8-13)15-16-14-17(2)9-11-19-14/h5-9,11H,3-4,10H2,1-2H3/q+1
InChIKeyBFHMWDANRMUPDM-UHFFFAOYSA-N
MW276.39 g/mol
LogP4.17
Rot. Bonds6

About (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene

(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene (PubChem CID 91080593) has the molecular formula C14H18N3OS+ and a molecular weight of 276.39 g/mol. Its IUPAC name is (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene
PubChem CID91080593
Molecular FormulaC14H18N3OS+
Molecular Weight276.39 g/mol
Exact Mass276.12
IUPAC Name(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene
SMILESCCCCOc1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C14H18N3OS/c1-3-4-10-18-13-7-5-12(6-8-13)15-16-14-17(2)9-11-19-14/h5-9,11H,3-4,10H2,1-2H3/q+1
InChIKeyBFHMWDANRMUPDM-UHFFFAOYSA-N
XLogP4.17
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
bis(4-heptoxyphenyl)diazene
CID 13087198
N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422087
N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 121364421
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
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
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene?
The IUPAC name of (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene (CID 91080593) is (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene.
What is the SMILES notation for (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene?
The canonical SMILES for (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene is CCCCOc1ccc(/N=N/c2scc[n+]2C)cc1.
What is the InChIKey of (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene?
The InChIKey is BFHMWDANRMUPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3OS/c1-3-4-10-18-13-7-5-12(6-8-13)15-16-14-17(2)9-11-19-14/h5-9,11H,3-4,10H2,1-2H3/q+1.
What are the key properties of (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene?
(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene has a molecular weight of 276.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene is sourced from PubChem (CID 91080593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).