boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine

C7H17BN3O3+ — CID 175597926

IUPACboric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
SMILESCCC(N)n1cc[n+](C)c1.OB(O)O
InChIInChI=1S/C7H14N3.BH3O3/c1-3-7(8)10-5-4-9(2)6-10;2-1(3)4/h4-7H,3,8H2,1-2H3;2-4H/q+1;
InChIKeyQGCAISBRWQYMFV-UHFFFAOYSA-N
MW202.04 g/mol
LogP-1.87
Rot. Bonds2

About boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine

boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine (PubChem CID 175597926) has the molecular formula C7H17BN3O3+ and a molecular weight of 202.04 g/mol. Its IUPAC name is boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine.

Molecular Properties

Compound Nameboric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
PubChem CID175597926
Molecular FormulaC7H17BN3O3+
Molecular Weight202.04 g/mol
Exact Mass202.14
IUPAC Nameboric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
SMILESCCC(N)n1cc[n+](C)c1.OB(O)O
InChIInChI=1S/C7H14N3.BH3O3/c1-3-7(8)10-5-4-9(2)6-10;2-1(3)4/h4-7H,3,8H2,1-2H3;2-4H/q+1;
InChIKeyQGCAISBRWQYMFV-UHFFFAOYSA-N
XLogP-1.87
TPSA95.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
CID 175597927
2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)
CID 175133607
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
CID 87121443
5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
CID 175124173
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
1-(3-methylimidazol-3-ium-1-yl)ethanol hexafluorophosphate
CID 159548891
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
2-[1-(3-methylimidazol-3-ium-1-yl)ethoxy]ethanol
CID 87744548

Frequently Asked Questions

What is the IUPAC name of boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
The IUPAC name of boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine (CID 175597926) is boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine.
What is the SMILES notation for boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
The canonical SMILES for boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine is CCC(N)n1cc[n+](C)c1.OB(O)O.
What is the InChIKey of boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
The InChIKey is QGCAISBRWQYMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3.BH3O3/c1-3-7(8)10-5-4-9(2)6-10;2-1(3)4/h4-7H,3,8H2,1-2H3;2-4H/q+1;.
What are the key properties of boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine has a molecular weight of 202.04 g/mol, XLogP of -1.87, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine is sourced from PubChem (CID 175597926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).