4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate

C22H32NO5S+ — CID 10027153

IUPAC4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate
SMILESCCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccsc2)cc1OC
InChIInChI=1S/C22H32NO5S/c1-4-5-6-8-12-27-21-19(25-2)15-18(16-20(21)26-3)22(24)28-13-9-7-10-23-11-14-29-17-23/h11,14-17H,4-10,12-13H2,1-3H3/q+1
InChIKeyVYZGMIXVYWVIRT-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.65
Rot. Bonds14

About 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate

4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate (PubChem CID 10027153) has the molecular formula C22H32NO5S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate
PubChem CID10027153
Molecular FormulaC22H32NO5S+
Molecular Weight422.57 g/mol
Exact Mass422.20
IUPAC Name4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate
SMILESCCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccsc2)cc1OC
InChIInChI=1S/C22H32NO5S/c1-4-5-6-8-12-27-21-19(25-2)15-18(16-20(21)26-3)22(24)28-13-9-7-10-23-11-14-29-17-23/h11,14-17H,4-10,12-13H2,1-3H3/q+1
InChIKeyVYZGMIXVYWVIRT-UHFFFAOYSA-N
XLogP4.65
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
4-hexoxy-3,5-dimethoxyphenol
CID 10244041
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
CID 10795484
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-octadecyl-1,3-thiazol-3-ium
CID 18183990
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate
CID 102198536

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate?
The IUPAC name of 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate (CID 10027153) is 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate.
What is the SMILES notation for 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate?
The canonical SMILES for 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate is CCCCCCOc1c(OC)cc(C(=O)OCCCC[n+]2ccsc2)cc1OC.
What is the InChIKey of 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate?
The InChIKey is VYZGMIXVYWVIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO5S/c1-4-5-6-8-12-27-21-19(25-2)15-18(16-20(21)26-3)22(24)28-13-9-7-10-23-11-14-29-17-23/h11,14-17H,4-10,12-13H2,1-3H3/q+1.
What are the key properties of 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate?
4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate has a molecular weight of 422.57 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 10027153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).