2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid

C40H81N3O2 — CID 70551983

IUPAC2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC1=NCCN1CCN
InChIInChI=1S/C22H45N3.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-21,23H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyQZWLNYIKMXCMAP-UHFFFAOYSA-N
MW636.11 g/mol
LogP12.25
Rot. Bonds34

About 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid

2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid (PubChem CID 70551983) has the molecular formula C40H81N3O2 and a molecular weight of 636.11 g/mol. Its IUPAC name is 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid.

Molecular Properties

Compound Name2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
PubChem CID70551983
Molecular FormulaC40H81N3O2
Molecular Weight636.11 g/mol
Exact Mass635.63
IUPAC Name2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC1=NCCN1CCN
InChIInChI=1S/C22H45N3.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-21,23H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyQZWLNYIKMXCMAP-UHFFFAOYSA-N
XLogP12.25
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.11
LogP ≤ 512.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
CID 67767205
3-[2-(2-dodecyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 76901246
2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
2-(2-tetradecyl-4,5-dihydroimidazol-1-yl)ethyl octadecanoate
CID 67791483
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)acetic acid
CID 57142783
2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323519
(2-pentyl-4,5-dihydroimidazol-1-yl)methanamine
CID 69018271
2-(2-docosyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67140518
N'-[2-(2-undecyl-4,5-dihydroimidazol-1-yl)ethyl]ethane-1,2-diamine
CID 3016399
2-[2-[(E)-dec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101322944
3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 3023578
2-(2-octadecyl-4,5-dihydroimidazol-1-yl)ethanol;hydrobromide
CID 122612770

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid?
The IUPAC name of 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid (CID 70551983) is 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid.
What is the SMILES notation for 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid?
The canonical SMILES for 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC1=NCCN1CCN.
What is the InChIKey of 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid?
The InChIKey is QZWLNYIKMXCMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N3.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-21,23H2,1H3;2-17H2,1H3,(H,19,20).
What are the key properties of 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid?
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid has a molecular weight of 636.11 g/mol, XLogP of 12.25, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid is sourced from PubChem (CID 70551983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).