tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate

C21H42BN9O3 — CID 175597927

IUPACtris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
SMILESCCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C7H14N3.BO3/c3*1-3-7(8)10-5-4-9(2)6-10;2-1(3)4/h3*4-7H,3,8H2,1-2H3;/q3*+1;-3
InChIKeyCGNCAVSVROINNN-UHFFFAOYSA-N
MW479.44 g/mol
LogP-3.41
Rot. Bonds6

About tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate

tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate (PubChem CID 175597927) has the molecular formula C21H42BN9O3 and a molecular weight of 479.44 g/mol. Its IUPAC name is tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate.

Molecular Properties

Compound Nametris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
PubChem CID175597927
Molecular FormulaC21H42BN9O3
Molecular Weight479.44 g/mol
Exact Mass479.35
IUPAC Nametris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
SMILESCCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C7H14N3.BO3/c3*1-3-7(8)10-5-4-9(2)6-10;2-1(3)4/h3*4-7H,3,8H2,1-2H3;/q3*+1;-3
InChIKeyCGNCAVSVROINNN-UHFFFAOYSA-N
XLogP-3.41
TPSA173.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 5-3.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)
CID 175133607
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
CID 87121443
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
CID 175124173
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
2-(3-methylimidazol-3-ium-1-yl)propanenitrile
CID 62705906

Frequently Asked Questions

What is the IUPAC name of tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate?
The IUPAC name of tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate (CID 175597927) is tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate.
What is the SMILES notation for tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate?
The canonical SMILES for tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate is CCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.[O-]B([O-])[O-].
What is the InChIKey of tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate?
The InChIKey is CGNCAVSVROINNN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H14N3.BO3/c3*1-3-7(8)10-5-4-9(2)6-10;2-1(3)4/h3*4-7H,3,8H2,1-2H3;/q3*+1;-3.
What are the key properties of tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate?
tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate has a molecular weight of 479.44 g/mol, XLogP of -3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate is sourced from PubChem (CID 175597927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).