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

C34H49BrN2O2S — CID 10031944

IUPACN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C34H48N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-38-33-21-18-30(19-22-33)20-23-34(37)35-32-17-15-16-31(25-32)27-36-26-29(2)39-28-36;/h15-19,21-22,25-26,28H,3-14,20,23-24,27H2,1-2H3;1H
InChIKeyFZIMAJSMYAMRPS-UHFFFAOYSA-N
MW629.75 g/mol
LogP6.05
Rot. Bonds20

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

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide (PubChem CID 10031944) 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]-3-(4-tetradecoxyphenyl)propanamide bromide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide
PubChem CID10031944
Molecular FormulaC34H49BrN2O2S
Molecular Weight629.75 g/mol
Exact Mass628.27
IUPAC NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C34H48N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-38-33-21-18-30(19-22-33)20-23-34(37)35-32-17-15-16-31(25-32)27-36-26-29(2)39-28-36;/h15-19,21-22,25-26,28H,3-14,20,23-24,27H2,1-2H3;1H
InChIKeyFZIMAJSMYAMRPS-UHFFFAOYSA-N
XLogP6.05
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 56.05
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 N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide?
The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide (CID 10031944) is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide.
What is the SMILES notation for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide?
The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide is CCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2cccc(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]-3-(4-tetradecoxyphenyl)propanamide bromide?
The InChIKey is FZIMAJSMYAMRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-38-33-21-18-30(19-22-33)20-23-34(37)35-32-17-15-16-31(25-32)27-36-26-29(2)39-28-36;/h15-19,21-22,25-26,28H,3-14,20,23-24,27H2,1-2H3;1H.
What are the key properties of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide?
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide has a molecular weight of 629.75 g/mol, XLogP of 6.05, 20 rotatable bonds, 1 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]-3-(4-tetradecoxyphenyl)propanamide bromide is sourced from PubChem (CID 10031944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).