boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride

C9H27BClNO6 — CID 175230989

IUPACboric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESC[N+](C)(C)CCO.OB(O)O.OCCCCO.[Cl-]
InChIInChI=1S/C5H14NO.C4H10O2.BH3O3.ClH/c1-6(2,3)4-5-7;5-3-1-2-4-6;2-1(3)4;/h7H,4-5H2,1-3H3;5-6H,1-4H2;2-4H;1H/q+1;;;/p-1
InChIKeyKCKIOQOUCWQSPB-UHFFFAOYSA-M
MW291.58 g/mol
LogP-5.61
Rot. Bonds5

About boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride

boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride (PubChem CID 175230989) has the molecular formula C9H27BClNO6 and a molecular weight of 291.58 g/mol. Its IUPAC name is boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Nameboric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride
PubChem CID175230989
Molecular FormulaC9H27BClNO6
Molecular Weight291.58 g/mol
Exact Mass291.16
IUPAC Nameboric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESC[N+](C)(C)CCO.OB(O)O.OCCCCO.[Cl-]
InChIInChI=1S/C5H14NO.C4H10O2.BH3O3.ClH/c1-6(2,3)4-5-7;5-3-1-2-4-6;2-1(3)4;/h7H,4-5H2,1-3H3;5-6H,1-4H2;2-4H;1H/q+1;;;/p-1
InChIKeyKCKIOQOUCWQSPB-UHFFFAOYSA-M
XLogP-5.61
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.58
LogP ≤ 5-5.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190
2-hydroxyethyl(trimethyl)azanium;λ2-plumbane;chloride
CID 174998407
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455
barium(2+);2-hydroxyethyl(trimethyl)azanium
CID 88662937
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093
copper 2-hydroxyethyl(trimethyl)azanium
CID 89239745
2-hydroxyethyl(trimethyl)azanium;trimethylazanium;dichloride
CID 177256523
4-hydroxybutyl(trimethyl)azanium hydroxide
CID 13115255
tetrakis(2-hydroxyethyl(trimethyl)azanium);chloride;phosphate
CID 57350182
2-hydroxyethyl(trimethyl)azanium;bromide;dihydrobromide
CID 173388257
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014

Frequently Asked Questions

What is the IUPAC name of boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride?
The IUPAC name of boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride (CID 175230989) is boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride.
What is the SMILES notation for boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride?
The canonical SMILES for boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride is C[N+](C)(C)CCO.OB(O)O.OCCCCO.[Cl-].
What is the InChIKey of boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride?
The InChIKey is KCKIOQOUCWQSPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C4H10O2.BH3O3.ClH/c1-6(2,3)4-5-7;5-3-1-2-4-6;2-1(3)4;/h7H,4-5H2,1-3H3;5-6H,1-4H2;2-4H;1H/q+1;;;/p-1.
What are the key properties of boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride?
boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride has a molecular weight of 291.58 g/mol, XLogP of -5.61, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride is sourced from PubChem (CID 175230989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).