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

C36H53BrN2O2S — CID 10372161

IUPACN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)CCC)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C36H53N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-25-40-35-23-21-32(22-24-35)29-38(36(39)18-5-2)34-20-17-19-33(26-34)28-37-27-31(3)41-30-37;/h17,19-24,26-27,30H,4-16,18,25,28-29H2,1-3H3;1H/q+1;/p-1
InChIKeyJFQSKCLVXLZGQV-UHFFFAOYSA-M
MW657.80 g/mol
LogP6.81
Rot. Bonds21

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

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide (PubChem CID 10372161) has the molecular formula C36H53BrN2O2S and a molecular weight of 657.80 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide
PubChem CID10372161
Molecular FormulaC36H53BrN2O2S
Molecular Weight657.80 g/mol
Exact Mass656.30
IUPAC NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)CCC)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C36H53N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-25-40-35-23-21-32(22-24-35)29-38(36(39)18-5-2)34-20-17-19-33(26-34)28-37-27-31(3)41-30-37;/h17,19-24,26-27,30H,4-16,18,25,28-29H2,1-3H3;1H/q+1;/p-1
InChIKeyJFQSKCLVXLZGQV-UHFFFAOYSA-M
XLogP6.81
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 56.81
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]butanamide bromide?
The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide (CID 10372161) is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide.
What is the SMILES notation for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide?
The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CCC)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]butanamide bromide?
The InChIKey is JFQSKCLVXLZGQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H53N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-25-40-35-23-21-32(22-24-35)29-38(36(39)18-5-2)34-20-17-19-33(26-34)28-37-27-31(3)41-30-37;/h17,19-24,26-27,30H,4-16,18,25,28-29H2,1-3H3;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]butanamide bromide?
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]butanamide bromide has a molecular weight of 657.80 g/mol, XLogP of 6.81, 21 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]butanamide bromide is sourced from PubChem (CID 10372161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).