N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine

C16H28N5O+ — CID 170023027

IUPACN-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine
SMILESCC(C[n+]1ccn(CCOC(C)C)c1)NCc1nccn1C
InChIInChI=1S/C16H28N5O/c1-14(2)22-10-9-20-7-8-21(13-20)12-15(3)18-11-16-17-5-6-19(16)4/h5-8,13-15,18H,9-12H2,1-4H3/q+1
InChIKeyQQTYKELLGBXWOP-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.11
Rot. Bonds9

About N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine

N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine (PubChem CID 170023027) has the molecular formula C16H28N5O+ and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine
PubChem CID170023027
Molecular FormulaC16H28N5O+
Molecular Weight306.43 g/mol
Exact Mass306.23
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine
SMILESCC(C[n+]1ccn(CCOC(C)C)c1)NCc1nccn1C
InChIInChI=1S/C16H28N5O/c1-14(2)22-10-9-20-7-8-21(13-20)12-15(3)18-11-16-17-5-6-19(16)4/h5-8,13-15,18H,9-12H2,1-4H3/q+1
InChIKeyQQTYKELLGBXWOP-UHFFFAOYSA-N
XLogP1.11
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 63295550
1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium
CID 170169198
3-[(1-methylimidazol-2-yl)methylamino]butanenitrile
CID 63296004
N-ethyl-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 60696120
N-[(1-methylimidazol-2-yl)methyl]-1-phenylpropan-2-amine
CID 63010388
1-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
CID 115634136
N-ethyl-1-(1-methylimidazol-2-yl)-3-propan-2-yloxypropan-2-amine
CID 105167249
N-[(1-methylimidazol-2-yl)methyl]pentan-3-amine
CID 43088152
1-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 64918015
(1S)-1-cyclopentyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 81386227
4-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]butan-2-amine
CID 63002181
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butan-1-amine
CID 64570643

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine (CID 170023027) is N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine is CC(C[n+]1ccn(CCOC(C)C)c1)NCc1nccn1C.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine?
The InChIKey is QQTYKELLGBXWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N5O/c1-14(2)22-10-9-20-7-8-21(13-20)12-15(3)18-11-16-17-5-6-19(16)4/h5-8,13-15,18H,9-12H2,1-4H3/q+1.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine?
N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine has a molecular weight of 306.43 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-1-[3-(2-propan-2-yloxyethyl)imidazol-1-ium-1-yl]propan-2-amine is sourced from PubChem (CID 170023027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).