(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate

C32H52NO4S+ — CID 19743713

IUPAC(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1ccc(C[n+]2csc(C)c2)cc1)OC
InChIInChI=1S/C32H52NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-25-31(35-3)26-37-32(34)30-20-18-29(19-21-30)24-33-23-28(2)38-27-33/h18-21,23,27,31H,4-17,22,24-26H2,1-3H3/q+1
InChIKeyYZMZOYASAKVOOB-UHFFFAOYSA-N
MW546.84 g/mol
LogP8.06
Rot. Bonds23

About (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate

(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate (PubChem CID 19743713) has the molecular formula C32H52NO4S+ and a molecular weight of 546.84 g/mol. Its IUPAC name is (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate.

Molecular Properties

Compound Name(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate
PubChem CID19743713
Molecular FormulaC32H52NO4S+
Molecular Weight546.84 g/mol
Exact Mass546.36
IUPAC Name(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1ccc(C[n+]2csc(C)c2)cc1)OC
InChIInChI=1S/C32H52NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-25-31(35-3)26-37-32(34)30-20-18-29(19-21-30)24-33-23-28(2)38-27-33/h18-21,23,27,31H,4-17,22,24-26H2,1-3H3/q+1
InChIKeyYZMZOYASAKVOOB-UHFFFAOYSA-N
XLogP8.06
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate
CID 19743933
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide
CID 19925130
1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
CID 19924669
N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
CID 19923734
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 19924980
N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19925071
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate
CID 57085569
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate?
The IUPAC name of (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate (CID 19743713) is (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate.
What is the SMILES notation for (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate?
The canonical SMILES for (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate is CCCCCCCCCCCCCCCCOCC(COC(=O)c1ccc(C[n+]2csc(C)c2)cc1)OC.
What is the InChIKey of (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate?
The InChIKey is YZMZOYASAKVOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-25-31(35-3)26-37-32(34)30-20-18-29(19-21-30)24-33-23-28(2)38-27-33/h18-21,23,27,31H,4-17,22,24-26H2,1-3H3/q+1.
What are the key properties of (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate?
(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate has a molecular weight of 546.84 g/mol, XLogP of 8.06, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate is sourced from PubChem (CID 19743713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).