boric acid;1-butyl-3-prop-2-enylimidazol-1-ium

C10H29B4N2O12+ — CID 175194275

IUPACboric acid;1-butyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](CCCC)c1.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/C10H17N2.4BH3O3/c1-3-5-7-12-9-8-11(10-12)6-4-2;4*2-1(3)4/h4,8-10H,2-3,5-7H2,1H3;4*2-4H/q+1;;;;
InChIKeyOLRRSDWTYFSDSD-UHFFFAOYSA-N
MW412.59 g/mol
LogP-6.45
Rot. Bonds5

About boric acid;1-butyl-3-prop-2-enylimidazol-1-ium

boric acid;1-butyl-3-prop-2-enylimidazol-1-ium (PubChem CID 175194275) has the molecular formula C10H29B4N2O12+ and a molecular weight of 412.59 g/mol. Its IUPAC name is boric acid;1-butyl-3-prop-2-enylimidazol-1-ium.

Molecular Properties

Compound Nameboric acid;1-butyl-3-prop-2-enylimidazol-1-ium
PubChem CID175194275
Molecular FormulaC10H29B4N2O12+
Molecular Weight412.59 g/mol
Exact Mass413.21
IUPAC Nameboric acid;1-butyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](CCCC)c1.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/C10H17N2.4BH3O3/c1-3-5-7-12-9-8-11(10-12)6-4-2;4*2-1(3)4/h4,8-10H,2-3,5-7H2,1H3;4*2-4H/q+1;;;;
InChIKeyOLRRSDWTYFSDSD-UHFFFAOYSA-N
XLogP-6.45
TPSA251.57 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500412.59
LogP ≤ 5-6.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-3-prop-2-enylimidazol-1-ium
CID 58704002
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1,1,1-trifluoro-N-[3-(3-prop-2-enylimidazol-1-ium-1-yl)propyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 101463284
2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine
CID 132565110
3-(3-decylimidazol-3-ium-1-yl)propylboronic acid
CID 102256088
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901

Frequently Asked Questions

What is the IUPAC name of boric acid;1-butyl-3-prop-2-enylimidazol-1-ium?
The IUPAC name of boric acid;1-butyl-3-prop-2-enylimidazol-1-ium (CID 175194275) is boric acid;1-butyl-3-prop-2-enylimidazol-1-ium.
What is the SMILES notation for boric acid;1-butyl-3-prop-2-enylimidazol-1-ium?
The canonical SMILES for boric acid;1-butyl-3-prop-2-enylimidazol-1-ium is C=CCn1cc[n+](CCCC)c1.OB(O)O.OB(O)O.OB(O)O.OB(O)O.
What is the InChIKey of boric acid;1-butyl-3-prop-2-enylimidazol-1-ium?
The InChIKey is OLRRSDWTYFSDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2.4BH3O3/c1-3-5-7-12-9-8-11(10-12)6-4-2;4*2-1(3)4/h4,8-10H,2-3,5-7H2,1H3;4*2-4H/q+1;;;;.
What are the key properties of boric acid;1-butyl-3-prop-2-enylimidazol-1-ium?
boric acid;1-butyl-3-prop-2-enylimidazol-1-ium has a molecular weight of 412.59 g/mol, XLogP of -6.45, 5 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;1-butyl-3-prop-2-enylimidazol-1-ium is sourced from PubChem (CID 175194275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).