2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine

C27H53N3 — CID 54260017

IUPAC2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine
SMILESCCCCCCCCCC=CCCCC1=NC(CCCC)C(CCCC)N1CCN
InChIInChI=1S/C27H53N3/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-27-29-25(20-8-5-2)26(21-9-6-3)30(27)24-23-28/h16-17,25-26H,4-15,18-24,28H2,1-3H3
InChIKeyRCVOFJWZZDJQEB-UHFFFAOYSA-N
MW419.74 g/mol
LogP7.64
Rot. Bonds20

About 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine

2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine (PubChem CID 54260017) has the molecular formula C27H53N3 and a molecular weight of 419.74 g/mol. Its IUPAC name is 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine
PubChem CID54260017
Molecular FormulaC27H53N3
Molecular Weight419.74 g/mol
Exact Mass419.42
IUPAC Name2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine
SMILESCCCCCCCCCC=CCCCC1=NC(CCCC)C(CCCC)N1CCN
InChIInChI=1S/C27H53N3/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-27-29-25(20-8-5-2)26(21-9-6-3)30(27)24-23-28/h16-17,25-26H,4-15,18-24,28H2,1-3H3
InChIKeyRCVOFJWZZDJQEB-UHFFFAOYSA-N
XLogP7.64
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine?
The IUPAC name of 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine (CID 54260017) is 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine.
What is the SMILES notation for 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine?
The canonical SMILES for 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine is CCCCCCCCCC=CCCCC1=NC(CCCC)C(CCCC)N1CCN.
What is the InChIKey of 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine?
The InChIKey is RCVOFJWZZDJQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-27-29-25(20-8-5-2)26(21-9-6-3)30(27)24-23-28/h16-17,25-26H,4-15,18-24,28H2,1-3H3.
What are the key properties of 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine?
2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine has a molecular weight of 419.74 g/mol, XLogP of 7.64, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibutyl-2-tetradec-4-enyl-4,5-dihydroimidazol-1-yl)ethanamine is sourced from PubChem (CID 54260017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).