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

C34H49BrN2O2S — CID 10371820

IUPACN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C34H49N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-38-34-21-19-31(20-22-34)27-36(30(3)37)33-18-16-17-32(24-33)26-35-25-29(2)39-28-35;/h16-22,24-25,28H,4-15,23,26-27H2,1-3H3;1H/q+1;/p-1
InChIKeyMKKRWEZIZODFMW-UHFFFAOYSA-M
MW629.75 g/mol
LogP6.03
Rot. Bonds19

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

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide (PubChem CID 10371820) has the molecular formula C34H49BrN2O2S and a molecular weight of 629.75 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
PubChem CID10371820
Molecular FormulaC34H49BrN2O2S
Molecular Weight629.75 g/mol
Exact Mass628.27
IUPAC NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C34H49N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-38-34-21-19-31(20-22-34)27-36(30(3)37)33-18-16-17-32(24-33)26-35-25-29(2)39-28-35;/h16-22,24-25,28H,4-15,23,26-27H2,1-3H3;1H/q+1;/p-1
InChIKeyMKKRWEZIZODFMW-UHFFFAOYSA-M
XLogP6.03
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 56.03
H-Bond Donors ≤ 50
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 N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide (CID 10371820) is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide.
What is the SMILES notation for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].
What is the InChIKey of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
The InChIKey is MKKRWEZIZODFMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H49N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-38-34-21-19-31(20-22-34)27-36(30(3)37)33-18-16-17-32(24-33)26-35-25-29(2)39-28-35;/h16-22,24-25,28H,4-15,23,26-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide has a molecular weight of 629.75 g/mol, XLogP of 6.03, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide is sourced from PubChem (CID 10371820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).