1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine

C12H24N3+ — CID 57248057

IUPAC1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
SMILESCCCCC=CC[N+]1(C(C)N)C=NCC1
InChIInChI=1S/C12H24N3/c1-3-4-5-6-7-9-15(12(2)13)10-8-14-11-15/h6-7,11-12H,3-5,8-10,13H2,1-2H3/q+1
InChIKeyWHOCCAPHMSJYHD-UHFFFAOYSA-N
MW210.34 g/mol
LogP1.90
Rot. Bonds6

About 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine

1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine (PubChem CID 57248057) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine.

Molecular Properties

Compound Name1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
PubChem CID57248057
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Name1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
SMILESCCCCC=CC[N+]1(C(C)N)C=NCC1
InChIInChI=1S/C12H24N3/c1-3-4-5-6-7-9-15(12(2)13)10-8-14-11-15/h6-7,11-12H,3-5,8-10,13H2,1-2H3/q+1
InChIKeyWHOCCAPHMSJYHD-UHFFFAOYSA-N
XLogP1.90
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
The IUPAC name of 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine (CID 57248057) is 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine.
What is the SMILES notation for 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
The canonical SMILES for 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine is CCCCC=CC[N+]1(C(C)N)C=NCC1.
What is the InChIKey of 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
The InChIKey is WHOCCAPHMSJYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3/c1-3-4-5-6-7-9-15(12(2)13)10-8-14-11-15/h6-7,11-12H,3-5,8-10,13H2,1-2H3/q+1.
What are the key properties of 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine has a molecular weight of 210.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hept-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine is sourced from PubChem (CID 57248057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).