2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine

C34H60N4O3S — CID 54137860

IUPAC2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine
SMILESCCCCCCCCCCCCCCCCCCOCC(CSCCCOCCCn1ccnc1)Oc1ncccn1
InChIInChI=1S/C34H60N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-40-30-33(41-34-36-21-18-22-37-34)31-42-29-20-28-39-27-19-24-38-25-23-35-32-38/h18,21-23,25,32-33H,2-17,19-20,24,26-31H2,1H3
InChIKeyNYZIGHICVIMHSC-UHFFFAOYSA-N
MW604.95 g/mol
LogP8.93
Rot. Bonds31

About 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine

2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine (PubChem CID 54137860) has the molecular formula C34H60N4O3S and a molecular weight of 604.95 g/mol. Its IUPAC name is 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine.

Molecular Properties

Compound Name2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine
PubChem CID54137860
Molecular FormulaC34H60N4O3S
Molecular Weight604.95 g/mol
Exact Mass604.44
IUPAC Name2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine
SMILESCCCCCCCCCCCCCCCCCCOCC(CSCCCOCCCn1ccnc1)Oc1ncccn1
InChIInChI=1S/C34H60N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-40-30-33(41-34-36-21-18-22-37-34)31-42-29-20-28-39-27-19-24-38-25-23-35-32-38/h18,21-23,25,32-33H,2-17,19-20,24,26-31H2,1H3
InChIKeyNYZIGHICVIMHSC-UHFFFAOYSA-N
XLogP8.93
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.95
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine 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

trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride
CID 67913553
1-(dodecoxymethyl)imidazole
CID 102264585
1-(13-ethoxytridecyl)imidazole
CID 145255635
6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid
CID 54374245
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
1-nonylimidazole;hydrobromide
CID 175434544
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride
CID 67913582
1-(3-butoxy-2-methoxypropyl)imidazole
CID 163854662
1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole
CID 54081169
1-[(5R)-5-methoxydecyl]imidazole
CID 118890185
[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 53475881

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine?
The IUPAC name of 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine (CID 54137860) is 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine.
What is the SMILES notation for 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine?
The canonical SMILES for 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine is CCCCCCCCCCCCCCCCCCOCC(CSCCCOCCCn1ccnc1)Oc1ncccn1.
What is the InChIKey of 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine?
The InChIKey is NYZIGHICVIMHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-40-30-33(41-34-36-21-18-22-37-34)31-42-29-20-28-39-27-19-24-38-25-23-35-32-38/h18,21-23,25,32-33H,2-17,19-20,24,26-31H2,1H3.
What are the key properties of 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine?
2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine has a molecular weight of 604.95 g/mol, XLogP of 8.93, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-imidazol-1-ylpropoxy)propylsulfanyl]-3-octadecoxypropan-2-yl]oxypyrimidine is sourced from PubChem (CID 54137860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).