2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

C31H43BrN2O2S — CID 10348353

IUPAC2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C31H42N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-20-35-30-18-16-27(17-19-30)22-31(34)32-29-15-13-14-28(21-29)24-33-23-26(2)36-25-33;/h13-19,21,23,25H,3-12,20,22,24H2,1-2H3;1H
InChIKeyWNHHKNASILUACE-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.88
Rot. Bonds17

About 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 10348353) has the molecular formula C31H43BrN2O2S and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

Compound Name2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
PubChem CID10348353
Molecular FormulaC31H43BrN2O2S
Molecular Weight587.67 g/mol
Exact Mass586.22
IUPAC Name2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C31H42N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-20-35-30-18-16-27(17-19-30)22-31(34)32-29-15-13-14-28(21-29)24-33-23-26(2)36-25-33;/h13-19,21,23,25H,3-12,20,22,24H2,1-2H3;1H
InChIKeyWNHHKNASILUACE-UHFFFAOYSA-N
XLogP4.88
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The IUPAC name of 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 10348353) is 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.
What is the SMILES notation for 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The canonical SMILES for 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].
What is the InChIKey of 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The InChIKey is WNHHKNASILUACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-20-35-30-18-16-27(17-19-30)22-31(34)32-29-15-13-14-28(21-29)24-33-23-26(2)36-25-33;/h13-19,21,23,25H,3-12,20,22,24H2,1-2H3;1H.
What are the key properties of 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 587.67 g/mol, XLogP of 4.88, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 10348353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).