2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide

C31H43BrN2O2S — CID 67787476

IUPAC2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
SMILESCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccccc1C[n+]1ccsc1.[Br-]
InChIInChI=1S/C31H42N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-35-30-21-16-14-19-28(30)31(34)32-29-20-15-13-18-27(29)25-33-22-24-36-26-33;/h13-16,18-22,24,26H,2-12,17,23,25H2,1H3;1H
InChIKeyCAIJPXFMDAPLBU-UHFFFAOYSA-N
MW587.67 g/mol
LogP5.42
Rot. Bonds18

About 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide

2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide (PubChem CID 67787476) has the molecular formula C31H43BrN2O2S and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide.

Molecular Properties

Compound Name2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
PubChem CID67787476
Molecular FormulaC31H43BrN2O2S
Molecular Weight587.67 g/mol
Exact Mass586.22
IUPAC Name2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
SMILESCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccccc1C[n+]1ccsc1.[Br-]
InChIInChI=1S/C31H42N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-35-30-21-16-14-19-28(30)31(34)32-29-20-15-13-18-27(29)25-33-22-24-36-26-33;/h13-16,18-22,24,26H,2-12,17,23,25H2,1H3;1H
InChIKeyCAIJPXFMDAPLBU-UHFFFAOYSA-N
XLogP5.42
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.42
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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Related Compounds

3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide
CID 19924226
1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide
CID 19924705
N-methyl-2-[(2-pentoxybenzoyl)amino]benzamide
CID 17354032
1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923409
2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19923487
1-(2-tetradecoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923435
N-[2-(3-aminopropyl)phenyl]-2-dodecoxybenzamide
CID 54404494
2-[(2-pentoxybenzoyl)amino]benzamide
CID 4946529
1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide
CID 19925439
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173343728
2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924544
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458

Frequently Asked Questions

What is the IUPAC name of 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?
The IUPAC name of 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide (CID 67787476) is 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide.
What is the SMILES notation for 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?
The canonical SMILES for 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide is CCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccccc1C[n+]1ccsc1.[Br-].
What is the InChIKey of 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?
The InChIKey is CAIJPXFMDAPLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-35-30-21-16-14-19-28(30)31(34)32-29-20-15-13-18-27(29)25-33-22-24-36-26-33;/h13-16,18-22,24,26H,2-12,17,23,25H2,1H3;1H.
What are the key properties of 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?
2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide has a molecular weight of 587.67 g/mol, XLogP of 5.42, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide is sourced from PubChem (CID 67787476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).