tris(1H-imidazol-2-ylmethyl)-methylazanium

C13H18N7+ — CID 18690534

IUPACtris(1H-imidazol-2-ylmethyl)-methylazanium
SMILESC[N+](Cc1ncc[nH]1)(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C13H18N7/c1-20(8-11-14-2-3-15-11,9-12-16-4-5-17-12)10-13-18-6-7-19-13/h2-7H,8-10H2,1H3,(H,14,15)(H,16,17)(H,18,19)/q+1
InChIKeyOQQYLRWFTHUDSU-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.20
Rot. Bonds6

About tris(1H-imidazol-2-ylmethyl)-methylazanium

tris(1H-imidazol-2-ylmethyl)-methylazanium (PubChem CID 18690534) has the molecular formula C13H18N7+ and a molecular weight of 272.34 g/mol. Its IUPAC name is tris(1H-imidazol-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Nametris(1H-imidazol-2-ylmethyl)-methylazanium
PubChem CID18690534
Molecular FormulaC13H18N7+
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nametris(1H-imidazol-2-ylmethyl)-methylazanium
SMILESC[N+](Cc1ncc[nH]1)(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C13H18N7/c1-20(8-11-14-2-3-15-11,9-12-16-4-5-17-12)10-13-18-6-7-19-13/h2-7H,8-10H2,1H3,(H,14,15)(H,16,17)(H,18,19)/q+1
InChIKeyOQQYLRWFTHUDSU-UHFFFAOYSA-N
XLogP1.20
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-1H-imidazole
CID 144736598
bis(2-ethyl-1H-imidazole);hydrate
CID 70001211
2-ethyl-1H-imidazole;dihydroiodide
CID 175121589
2-ethyl-1H-imidazole;methanol
CID 176573862
N-ethyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 14627457
2-propyl-1H-imidazole tetrafluoroborate
CID 174826414
N,N-bis(1H-imidazol-2-ylmethyl)propan-2-amine
CID 59825984
N-(1H-imidazol-2-ylmethyl)-N-methylethanamine
CID 55285283
2-(fluoromethyl)-1H-imidazole;hydrochloride
CID 70625153
hydron;1H-imidazol-2-ylmethanamine;dichloride
CID 44828734
2-(2-methylpropyl)-1H-imidazole;dihydrochloride
CID 170357804
2-prop-2-enyl-1H-imidazole;silane
CID 174842331

Frequently Asked Questions

What is the IUPAC name of tris(1H-imidazol-2-ylmethyl)-methylazanium?
The IUPAC name of tris(1H-imidazol-2-ylmethyl)-methylazanium (CID 18690534) is tris(1H-imidazol-2-ylmethyl)-methylazanium.
What is the SMILES notation for tris(1H-imidazol-2-ylmethyl)-methylazanium?
The canonical SMILES for tris(1H-imidazol-2-ylmethyl)-methylazanium is C[N+](Cc1ncc[nH]1)(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of tris(1H-imidazol-2-ylmethyl)-methylazanium?
The InChIKey is OQQYLRWFTHUDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N7/c1-20(8-11-14-2-3-15-11,9-12-16-4-5-17-12)10-13-18-6-7-19-13/h2-7H,8-10H2,1H3,(H,14,15)(H,16,17)(H,18,19)/q+1.
What are the key properties of tris(1H-imidazol-2-ylmethyl)-methylazanium?
tris(1H-imidazol-2-ylmethyl)-methylazanium has a molecular weight of 272.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1H-imidazol-2-ylmethyl)-methylazanium is sourced from PubChem (CID 18690534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).