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

C12H22N3+ — CID 69191892

IUPACN-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCN1CC[N+](C)=C1CC=C
InChIInChI=1S/C12H22N3/c1-4-6-12-14(3)10-11-15(12)9-8-13-7-5-2/h4-5,13H,1-2,6-11H2,3H3/q+1
InChIKeyLTZIOLLSFZVUQO-UHFFFAOYSA-N
MW208.33 g/mol
LogP0.69
Rot. Bonds7

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

N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine (PubChem CID 69191892) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine
PubChem CID69191892
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC NameN-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCN1CC[N+](C)=C1CC=C
InChIInChI=1S/C12H22N3/c1-4-6-12-14(3)10-11-15(12)9-8-13-7-5-2/h4-5,13H,1-2,6-11H2,3H3/q+1
InChIKeyLTZIOLLSFZVUQO-UHFFFAOYSA-N
XLogP0.69
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 50.69
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine (CID 69191892) is N-[2-(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-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine is C=CCNCCN1CC[N+](C)=C1CC=C.
What is the InChIKey of N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
The InChIKey is LTZIOLLSFZVUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3/c1-4-6-12-14(3)10-11-15(12)9-8-13-7-5-2/h4-5,13H,1-2,6-11H2,3H3/q+1.
What are the key properties of N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine?
N-[2-(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 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 69191892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).