hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide

C32H45BrN2O2S — CID 175685274

IUPAChexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
SMILESCCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C32H45N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-36-31(35)27-34-29-23-18-19-24-30(29)37-32(34)33-26-28-21-16-15-17-22-28;/h15-19,21-24,26H,2-14,20,25,27H2,1H3;1H/q+1;/p-1
InChIKeyJVNLGQTZOYPEMD-UHFFFAOYSA-M
MW601.70 g/mol
LogP5.97
Rot. Bonds19

About hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide

hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide (PubChem CID 175685274) has the molecular formula C32H45BrN2O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide.

Molecular Properties

Compound Namehexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
PubChem CID175685274
Molecular FormulaC32H45BrN2O2S
Molecular Weight601.70 g/mol
Exact Mass600.24
IUPAC Namehexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
SMILESCCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C32H45N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-36-31(35)27-34-29-23-18-19-24-30(29)37-32(34)33-26-28-21-16-15-17-22-28;/h15-19,21-24,26H,2-14,20,25,27H2,1H3;1H/q+1;/p-1
InChIKeyJVNLGQTZOYPEMD-UHFFFAOYSA-M
XLogP5.97
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 175685329
tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 102040868
heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 5142889
octyl 4-(benzylideneamino)benzoate
CID 21231557
(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
CID 177492082
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
CID 177437063
propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 14069439
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
N-[(E)-benzylideneamino]-2-(4-octoxyphenoxy)acetamide
CID 46501793
decyl 2-(4-phenylphenyl)acetate
CID 121280824

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The IUPAC name of hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide (CID 175685274) is hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide.
What is the SMILES notation for hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The canonical SMILES for hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide is CCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21.[Br-].
What is the InChIKey of hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The InChIKey is JVNLGQTZOYPEMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H45N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-36-31(35)27-34-29-23-18-19-24-30(29)37-32(34)33-26-28-21-16-15-17-22-28;/h15-19,21-24,26H,2-14,20,25,27H2,1H3;1H/q+1;/p-1.
What are the key properties of hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide has a molecular weight of 601.70 g/mol, XLogP of 5.97, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide is sourced from PubChem (CID 175685274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).