N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine

C12H22N3+ — CID 67176355

IUPACN-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNC(C)N1CC[N+](C)=C1CC=C
InChIInChI=1S/C12H22N3/c1-5-7-12-14(4)9-10-15(12)11(3)13-8-6-2/h5-6,11,13H,1-2,7-10H2,3-4H3/q+1
InChIKeyIANUJCOGROQIQA-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.04
Rot. Bonds6

About N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine

N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine (PubChem CID 67176355) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine
PubChem CID67176355
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC NameN-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNC(C)N1CC[N+](C)=C1CC=C
InChIInChI=1S/C12H22N3/c1-5-7-12-14(4)9-10-15(12)11(3)13-8-6-2/h5-6,11,13H,1-2,7-10H2,3-4H3/q+1
InChIKeyIANUJCOGROQIQA-UHFFFAOYSA-N
XLogP1.04
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine (CID 67176355) is N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine is C=CCNC(C)N1CC[N+](C)=C1CC=C.
What is the InChIKey of N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
The InChIKey is IANUJCOGROQIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3/c1-5-7-12-14(4)9-10-15(12)11(3)13-8-6-2/h5-6,11,13H,1-2,7-10H2,3-4H3/q+1.
What are the key properties of N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine has a molecular weight of 208.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 67176355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).