N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide

C35H51N2O3S+ — CID 19924311

About N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide

N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide (PubChem CID 19924311) has the molecular formula C35H51N2O3S+ and a molecular weight of 579.87 g/mol. Its IUPAC name is N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide
• PubChem CID: 19924311
• Molecular Formula: C35H51N2O3S+
• Molecular Weight: 579.87 g/mol
• Exact Mass: 579.36
• IUPAC Name: N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide
• SMILES: CCCCCCCCCCCCCCOc1cc(CN(C(=O)CC)c2ccc(C[n+]3ccsc3)cc2)ccc1OC
• InChI: InChI=1S/C35H51N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-24-40-34-26-31(19-22-33(34)39-3)28-37(35(38)5-2)32-20-17-30(18-21-32)27-36-23-25-41-29-36/h17-23,25-26,29H,4-16,24,27-28H2,1-3H3/q+1
• InChIKey: GTHYZPOVEBNWGZ-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 42.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.87
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide?

The IUPAC name of N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide (CID 19924311) is N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide.

What is the SMILES notation for N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide?

The canonical SMILES for N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide is CCCCCCCCCCCCCCOc1cc(CN(C(=O)CC)c2ccc(C[n+]3ccsc3)cc2)ccc1OC.

What is the InChIKey of N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide?

The InChIKey is GTHYZPOVEBNWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-24-40-34-26-31(19-22-33(34)39-3)28-37(35(38)5-2)32-20-17-30(18-21-32)27-36-23-25-41-29-36/h17-23,25-26,29H,4-16,24,27-28H2,1-3H3/q+1.

What are the key properties of N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide?

N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide has a molecular weight of 579.87 g/mol, XLogP of 9.12, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 19924311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).