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

C35H51BrN2O3S — CID 10372178

IUPACN-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(OC)cc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1.[Br-]
InChIInChI=1S/C35H51N2O3S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-40-35-21-20-34(39-4)24-32(35)27-37(30(3)38)33-19-17-18-31(23-33)26-36-25-29(2)41-28-36;/h17-21,23-25,28H,5-16,22,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyDZFQUKQCLLHNGN-UHFFFAOYSA-M
MW659.78 g/mol
LogP6.04
Rot. Bonds20

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

N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 10372178) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

Compound NameN-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
PubChem CID10372178
Molecular FormulaC35H51BrN2O3S
Molecular Weight659.78 g/mol
Exact Mass658.28
IUPAC NameN-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(OC)cc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1.[Br-]
InChIInChI=1S/C35H51N2O3S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-40-35-21-20-34(39-4)24-32(35)27-37(30(3)38)33-19-17-18-31(23-33)26-36-25-29(2)41-28-36;/h17-21,23-25,28H,5-16,22,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyDZFQUKQCLLHNGN-UHFFFAOYSA-M
XLogP6.04
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The IUPAC name of N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 10372178) is N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.
What is the SMILES notation for N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The canonical SMILES for N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(OC)cc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1.[Br-].
What is the InChIKey of N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The InChIKey is DZFQUKQCLLHNGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H51N2O3S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-40-35-21-20-34(39-4)24-32(35)27-37(30(3)38)33-19-17-18-31(23-33)26-36-25-29(2)41-28-36;/h17-21,23-25,28H,5-16,22,26-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 659.78 g/mol, XLogP of 6.04, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 10372178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).