N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide

C31H42ClN2O2S+ — CID 19923604

IUPACN-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(C[n+]3ccsc3)cc2)c(Cl)c1
InChIInChI=1S/C31H41ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-28-18-19-30(29(32)23-28)33-31(35)27-16-14-26(15-17-27)24-34-20-22-37-25-34/h14-20,22-23,25H,2-13,21,24H2,1H3/p+1
InChIKeyRMCXQVACHPXGRD-UHFFFAOYSA-O
MW542.21 g/mol
LogP9.07
Rot. Bonds18

About N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide

N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide (PubChem CID 19923604) has the molecular formula C31H42ClN2O2S+ and a molecular weight of 542.21 g/mol. Its IUPAC name is N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide
PubChem CID19923604
Molecular FormulaC31H42ClN2O2S+
Molecular Weight542.21 g/mol
Exact Mass541.27
IUPAC NameN-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(C[n+]3ccsc3)cc2)c(Cl)c1
InChIInChI=1S/C31H41ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-28-18-19-30(29(32)23-28)33-31(35)27-16-14-26(15-17-27)24-34-20-22-37-25-34/h14-20,22-23,25H,2-13,21,24H2,1H3/p+1
InChIKeyRMCXQVACHPXGRD-UHFFFAOYSA-O
XLogP9.07
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.21
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 19923884
2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 19923862
N-(3-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide bromide
CID 19924326
1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923409
3-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 19923856
2-(2-chloro-4-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924058
2-(4-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924124
2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925333
4-butoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4936163
2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925315
2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924417
1-(2-tetradecoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923435

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide?
The IUPAC name of N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide (CID 19923604) is N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide.
What is the SMILES notation for N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide?
The canonical SMILES for N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide is CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(C[n+]3ccsc3)cc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide?
The InChIKey is RMCXQVACHPXGRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H41ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-28-18-19-30(29(32)23-28)33-31(35)27-16-14-26(15-17-27)24-34-20-22-37-25-34/h14-20,22-23,25H,2-13,21,24H2,1H3/p+1.
What are the key properties of N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide?
N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide has a molecular weight of 542.21 g/mol, XLogP of 9.07, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-tetradecoxyphenyl)-4-(1,3-thiazol-3-ium-3-ylmethyl)benzamide is sourced from PubChem (CID 19923604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).