2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine

C23H45N3 — CID 68647338

IUPAC2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCC1=NCC(CCN)N1
InChIInChI=1S/C23H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-21-22(26-23)19-20-24/h9-10,22H,2-8,11-21,24H2,1H3,(H,25,26)/b10-9-
InChIKeyVWZXJDNCQYHAGY-KTKRTIGZSA-N
MW363.63 g/mol
LogP6.13
Rot. Bonds18

About 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine

2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine (PubChem CID 68647338) has the molecular formula C23H45N3 and a molecular weight of 363.63 g/mol. Its IUPAC name is 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine
PubChem CID68647338
Molecular FormulaC23H45N3
Molecular Weight363.63 g/mol
Exact Mass363.36
IUPAC Name2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCC1=NCC(CCN)N1
InChIInChI=1S/C23H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-21-22(26-23)19-20-24/h9-10,22H,2-8,11-21,24H2,1H3,(H,25,26)/b10-9-
InChIKeyVWZXJDNCQYHAGY-KTKRTIGZSA-N
XLogP6.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
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-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
The IUPAC name of 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine (CID 68647338) is 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine is CCCCCCCC/C=C\CCCCCCCCC1=NCC(CCN)N1.
What is the InChIKey of 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
The InChIKey is VWZXJDNCQYHAGY-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-21-22(26-23)19-20-24/h9-10,22H,2-8,11-21,24H2,1H3,(H,25,26)/b10-9-.
What are the key properties of 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine has a molecular weight of 363.63 g/mol, XLogP of 6.13, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine is sourced from PubChem (CID 68647338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).