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

C34H49BrN2O3S — CID 10054977

IUPACN-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-]
InChIInChI=1S/C34H48N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-32-20-19-29(23-33(32)38-3)24-35-34(37)31-18-16-17-30(22-31)26-36-25-28(2)40-27-36;/h16-20,22-23,25,27H,4-15,21,24,26H2,1-3H3;1H
InChIKeyANDQPZALOWNQOX-UHFFFAOYSA-N
MW645.75 g/mol
LogP5.41
Rot. Bonds20

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

N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (PubChem CID 10054977) has the molecular formula C34H49BrN2O3S and a molecular weight of 645.75 g/mol. Its IUPAC name is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

Molecular Properties

Compound NameN-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
PubChem CID10054977
Molecular FormulaC34H49BrN2O3S
Molecular Weight645.75 g/mol
Exact Mass644.26
IUPAC NameN-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-]
InChIInChI=1S/C34H48N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-32-20-19-29(23-33(32)38-3)24-35-34(37)31-18-16-17-30(22-31)26-36-25-28(2)40-27-36;/h16-20,22-23,25,27H,4-15,21,24,26H2,1-3H3;1H
InChIKeyANDQPZALOWNQOX-UHFFFAOYSA-N
XLogP5.41
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
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-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide 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-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?
The IUPAC name of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (CID 10054977) is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.
What is the SMILES notation for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?
The canonical SMILES for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-].
What is the InChIKey of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?
The InChIKey is ANDQPZALOWNQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-32-20-19-29(23-33(32)38-3)24-35-34(37)31-18-16-17-30(22-31)26-36-25-28(2)40-27-36;/h16-20,22-23,25,27H,4-15,21,24,26H2,1-3H3;1H.
What are the key properties of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?
N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide has a molecular weight of 645.75 g/mol, XLogP of 5.41, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is sourced from PubChem (CID 10054977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).