[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium

C19H31N2OS2+ — CID 3387568

IUPAC[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
SMILESCCCC[N+](C)(CCCC)CC(O)CSc1nc2ccccc2s1
InChIInChI=1S/C19H31N2OS2/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19/h8-11,16,22H,4-7,12-15H2,1-3H3/q+1
InChIKeyBFKUJTKIALPKDP-UHFFFAOYSA-N
MW367.60 g/mol
LogP4.80
Rot. Bonds11

About [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium

[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium (PubChem CID 3387568) has the molecular formula C19H31N2OS2+ and a molecular weight of 367.60 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
PubChem CID3387568
Molecular FormulaC19H31N2OS2+
Molecular Weight367.60 g/mol
Exact Mass367.19
IUPAC Name[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
SMILESCCCC[N+](C)(CCCC)CC(O)CSc1nc2ccccc2s1
InChIInChI=1S/C19H31N2OS2/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19/h8-11,16,22H,4-7,12-15H2,1-3H3/q+1
InChIKeyBFKUJTKIALPKDP-UHFFFAOYSA-N
XLogP4.80
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid
CID 126960830
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 127243975
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 64898227

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium?
The IUPAC name of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium (CID 3387568) is [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium.
What is the SMILES notation for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium?
The canonical SMILES for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium is CCCC[N+](C)(CCCC)CC(O)CSc1nc2ccccc2s1.
What is the InChIKey of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium?
The InChIKey is BFKUJTKIALPKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2OS2/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19/h8-11,16,22H,4-7,12-15H2,1-3H3/q+1.
What are the key properties of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium?
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium has a molecular weight of 367.60 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium is sourced from PubChem (CID 3387568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).