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

C36H53BrN2O4S — CID 10009853

IUPACN-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1c(OC)cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-]
InChIInChI=1S/C36H53N2O4S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-42-36-34(40-4)23-32(24-35(36)41-5)27-38(30(3)39)33-20-18-19-31(22-33)26-37-25-29(2)43-28-37;/h18-20,22-25,28H,6-17,21,26-27H2,1-5H3;1H/q+1;/p-1
InChIKeyCCBDREYYIPJGEO-UHFFFAOYSA-M
MW689.80 g/mol
LogP6.05
Rot. Bonds21

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

N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 10009853) has the molecular formula C36H53BrN2O4S and a molecular weight of 689.80 g/mol. Its IUPAC name is N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

Compound NameN-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
PubChem CID10009853
Molecular FormulaC36H53BrN2O4S
Molecular Weight689.80 g/mol
Exact Mass688.29
IUPAC NameN-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1c(OC)cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-]
InChIInChI=1S/C36H53N2O4S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-42-36-34(40-4)23-32(24-35(36)41-5)27-38(30(3)39)33-20-18-19-31(22-33)26-37-25-29(2)43-28-37;/h18-20,22-25,28H,6-17,21,26-27H2,1-5H3;1H/q+1;/p-1
InChIKeyCCBDREYYIPJGEO-UHFFFAOYSA-M
XLogP6.05
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The IUPAC name of N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 10009853) is N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.
What is the SMILES notation for N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The canonical SMILES for N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1c(OC)cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-].
What is the InChIKey of N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The InChIKey is CCBDREYYIPJGEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H53N2O4S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-42-36-34(40-4)23-32(24-35(36)41-5)27-38(30(3)39)33-20-18-19-31(22-33)26-37-25-29(2)43-28-37;/h18-20,22-25,28H,6-17,21,26-27H2,1-5H3;1H/q+1;/p-1.
What are the key properties of N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 689.80 g/mol, XLogP of 6.05, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 10009853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).