3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium

C32H48NOS+ — CID 22342159

IUPAC3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C32H48NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-34-30-24-22-29(23-25-30)27-33-28-35-32-21-18-17-20-31(32)33/h17-18,20-25,28H,2-16,19,26-27H2,1H3/q+1
InChIKeyHFSBYSIBDVWSAT-UHFFFAOYSA-N
MW494.81 g/mol
LogP9.88
Rot. Bonds20

About 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium

3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium (PubChem CID 22342159) has the molecular formula C32H48NOS+ and a molecular weight of 494.81 g/mol. Its IUPAC name is 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
PubChem CID22342159
Molecular FormulaC32H48NOS+
Molecular Weight494.81 g/mol
Exact Mass494.35
IUPAC Name3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C32H48NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-34-30-24-22-29(23-25-30)27-33-28-35-32-21-18-17-20-31(32)33/h17-18,20-25,28H,2-16,19,26-27H2,1H3/q+1
InChIKeyHFSBYSIBDVWSAT-UHFFFAOYSA-N
XLogP9.88
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342121
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-hexoxy-4-pentylbenzene
CID 54277450
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
pentoxybenzene;undecane
CID 174778179
1,4-dipentoxybenzene
CID 18314717
dodecoxybenzene;ethene;hydrate
CID 174804981
ethene;nonoxybenzene;sulfane
CID 174919596
1-nonoxy-4-propylbenzene
CID 118632119
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(4-decoxyphenyl)methanamine
CID 55187501

Frequently Asked Questions

What is the IUPAC name of 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium (CID 22342159) is 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium is CCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2csc3ccccc32)cc1.
What is the InChIKey of 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
The InChIKey is HFSBYSIBDVWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-34-30-24-22-29(23-25-30)27-33-28-35-32-21-18-17-20-31(32)33/h17-18,20-25,28H,2-16,19,26-27H2,1H3/q+1.
What are the key properties of 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium has a molecular weight of 494.81 g/mol, XLogP of 9.88, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 22342159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).