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

C34H49BrN2O2S — CID 175685329

IUPACoctadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C34H49N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-38-33(37)29-36-31-25-20-21-26-32(31)39-34(36)35-28-30-23-18-17-19-24-30;/h17-21,23-26,28H,2-16,22,27,29H2,1H3;1H/q+1;/p-1
InChIKeyKQGGIRBNLMKAKQ-UHFFFAOYSA-M
MW629.75 g/mol
LogP6.75
Rot. Bonds21

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

octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide (PubChem CID 175685329) has the molecular formula C34H49BrN2O2S and a molecular weight of 629.75 g/mol. Its IUPAC name is octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide.

Molecular Properties

Compound Nameoctadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
PubChem CID175685329
Molecular FormulaC34H49BrN2O2S
Molecular Weight629.75 g/mol
Exact Mass628.27
IUPAC Nameoctadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C34H49N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-38-33(37)29-36-31-25-20-21-26-32(31)39-34(36)35-28-30-23-18-17-19-24-30;/h17-21,23-26,28H,2-16,22,27,29H2,1H3;1H/q+1;/p-1
InChIKeyKQGGIRBNLMKAKQ-UHFFFAOYSA-M
XLogP6.75
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 56.75
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

hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 175685274
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 octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The IUPAC name of octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide (CID 175685329) is octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide.
What is the SMILES notation for octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The canonical SMILES for octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide is CCCCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21.[Br-].
What is the InChIKey of octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The InChIKey is KQGGIRBNLMKAKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H49N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-38-33(37)29-36-31-25-20-21-26-32(31)39-34(36)35-28-30-23-18-17-19-24-30;/h17-21,23-26,28H,2-16,22,27,29H2,1H3;1H/q+1;/p-1.
What are the key properties of octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide has a molecular weight of 629.75 g/mol, XLogP of 6.75, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide is sourced from PubChem (CID 175685329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).