N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide

C35H51BrN2O2S — CID 10416740

IUPACN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C35H51N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-39-35-21-19-32(20-22-35)23-24-37(31(3)38)34-18-16-17-33(26-34)28-36-27-30(2)40-29-36;/h16-22,26-27,29H,4-15,23-25,28H2,1-3H3;1H/q+1;/p-1
InChIKeyRAQOOKCGECMLQQ-UHFFFAOYSA-M
MW643.78 g/mol
LogP6.07
Rot. Bonds20

About N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide (PubChem CID 10416740) has the molecular formula C35H51BrN2O2S and a molecular weight of 643.78 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide
PubChem CID10416740
Molecular FormulaC35H51BrN2O2S
Molecular Weight643.78 g/mol
Exact Mass642.29
IUPAC NameN-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C35H51N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-39-35-21-19-32(20-22-35)23-24-37(31(3)38)34-18-16-17-33(26-34)28-36-27-30(2)40-29-36;/h16-22,26-27,29H,4-15,23-25,28H2,1-3H3;1H/q+1;/p-1
InChIKeyRAQOOKCGECMLQQ-UHFFFAOYSA-M
XLogP6.07
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.07
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-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide?
The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide (CID 10416740) is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide.
What is the SMILES notation for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide?
The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)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-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide?
The InChIKey is RAQOOKCGECMLQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H51N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-39-35-21-19-32(20-22-35)23-24-37(31(3)38)34-18-16-17-33(26-34)28-36-27-30(2)40-29-36;/h16-22,26-27,29H,4-15,23-25,28H2,1-3H3;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-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide?
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide has a molecular weight of 643.78 g/mol, XLogP of 6.07, 20 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-[2-(4-tetradecoxyphenyl)ethyl]acetamide bromide is sourced from PubChem (CID 10416740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).