1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid

C24H44N2O5S — CID 21423942

IUPAC1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid
SMILESCCCCCCCCCCCCSC(COCCCC)Cn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C22H42N2OS.C2H2O4/c1-3-5-7-8-9-10-11-12-13-14-18-26-22(20-25-17-6-4-2)19-24-16-15-23-21-24;3-1(4)2(5)6/h15-16,21-22H,3-14,17-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMASLNJXJLVEPEX-UHFFFAOYSA-N
MW472.69 g/mol
LogP5.88
Rot. Bonds19

About 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid

1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid (PubChem CID 21423942) has the molecular formula C24H44N2O5S and a molecular weight of 472.69 g/mol. Its IUPAC name is 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid.

Molecular Properties

Compound Name1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid
PubChem CID21423942
Molecular FormulaC24H44N2O5S
Molecular Weight472.69 g/mol
Exact Mass472.30
IUPAC Name1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid
SMILESCCCCCCCCCCCCSC(COCCCC)Cn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C22H42N2OS.C2H2O4/c1-3-5-7-8-9-10-11-12-13-14-18-26-22(20-25-17-6-4-2)19-24-16-15-23-21-24;3-1(4)2(5)6/h15-16,21-22H,3-14,17-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMASLNJXJLVEPEX-UHFFFAOYSA-N
XLogP5.88
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-(2-propylsulfanyldecyl)imidazole
CID 21397909
1-(3-butoxy-2-methoxypropyl)imidazole
CID 163854662
1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole
CID 21423841
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
carbonic acid;1-dodecylimidazole
CID 175596781
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole
CID 101426270
acetic acid;1-decylimidazole
CID 175546754
1-(dodecoxymethyl)imidazole
CID 102264585

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid?
The IUPAC name of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid (CID 21423942) is 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid.
What is the SMILES notation for 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid?
The canonical SMILES for 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid is CCCCCCCCCCCCSC(COCCCC)Cn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid?
The InChIKey is MASLNJXJLVEPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2OS.C2H2O4/c1-3-5-7-8-9-10-11-12-13-14-18-26-22(20-25-17-6-4-2)19-24-16-15-23-21-24;3-1(4)2(5)6/h15-16,21-22H,3-14,17-20H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid?
1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid has a molecular weight of 472.69 g/mol, XLogP of 5.88, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid is sourced from PubChem (CID 21423942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).