N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine

C10H21N3+2 — CID 22890001

IUPACN,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine
SMILESCCN(CC)CC[NH+]1C=C[N+](C)=C1
InChIInChI=1S/C10H20N3/c1-4-12(5-2)8-9-13-7-6-11(3)10-13/h6-7,10H,4-5,8-9H2,1-3H3/q+1/p+1
InChIKeyCTBFSZUKOQEBMY-UHFFFAOYSA-O
MW183.30 g/mol
LogP-0.63
Rot. Bonds5

About N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine

N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine (PubChem CID 22890001) has the molecular formula C10H21N3+2 and a molecular weight of 183.30 g/mol. Its IUPAC name is N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine
PubChem CID22890001
Molecular FormulaC10H21N3+2
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC NameN,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine
SMILESCCN(CC)CC[NH+]1C=C[N+](C)=C1
InChIInChI=1S/C10H20N3/c1-4-12(5-2)8-9-13-7-6-11(3)10-13/h6-7,10H,4-5,8-9H2,1-3H3/q+1/p+1
InChIKeyCTBFSZUKOQEBMY-UHFFFAOYSA-O
XLogP-0.63
TPSA10.69 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylimidazolium bromide
CID 66724526
1-Ethylimidazolium chloride
CID 19979778
3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium
CID 17821438
3-ethenyl-4,5-dihydro-1H-imidazol-3-ium
CID 18541991
N-ethyl-2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethanamine
CID 19358913
1-ethyl-1H-imidazol-1-ium
CID 23288726
1-ethyl-1H-imidazol-1-ium iodide
CID 67182468
1-ethenyl-2-methyl-4,5-dihydroimidazole;2-methyl-4,5-dihydro-1H-imidazole
CID 67701861
N,N-diethyl-2-(1H-imidazol-1-ium-1-yl)ethanamine;chloride;hydrochloride
CID 67710239
3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride
CID 69115033
1-ethyl-1H-imidazol-1-ium fluoride
CID 69338395
1-ethenyl-4,5-dihydro-1H-imidazol-1-ium chloride
CID 69345112

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine (CID 22890001) is N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine is CCN(CC)CC[NH+]1C=C[N+](C)=C1.
What is the InChIKey of N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine?
The InChIKey is CTBFSZUKOQEBMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N3/c1-4-12(5-2)8-9-13-7-6-11(3)10-13/h6-7,10H,4-5,8-9H2,1-3H3/q+1/p+1.
What are the key properties of N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine?
N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine has a molecular weight of 183.30 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine is sourced from PubChem (CID 22890001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).