tetrakis(3-hydroxybutan-2-yl)azanium chloride

C16H36ClNO4 — CID 19093158

IUPACtetrakis(3-hydroxybutan-2-yl)azanium chloride
SMILESCC(O)C(C)[N+](C(C)C(C)O)(C(C)C(C)O)C(C)C(C)O.[Cl-]
InChIInChI=1S/C16H36NO4.ClH/c1-9(13(5)18)17(10(2)14(6)19,11(3)15(7)20)12(4)16(8)21;/h9-16,18-21H,1-8H3;1H/q+1;/p-1
InChIKeyXCVRXVLUPZDGKF-UHFFFAOYSA-M
MW341.92 g/mol
LogP-2.12
Rot. Bonds8

About tetrakis(3-hydroxybutan-2-yl)azanium chloride

tetrakis(3-hydroxybutan-2-yl)azanium chloride (PubChem CID 19093158) has the molecular formula C16H36ClNO4 and a molecular weight of 341.92 g/mol. Its IUPAC name is tetrakis(3-hydroxybutan-2-yl)azanium chloride.

Molecular Properties

Compound Nametetrakis(3-hydroxybutan-2-yl)azanium chloride
PubChem CID19093158
Molecular FormulaC16H36ClNO4
Molecular Weight341.92 g/mol
Exact Mass341.23
IUPAC Nametetrakis(3-hydroxybutan-2-yl)azanium chloride
SMILESCC(O)C(C)[N+](C(C)C(C)O)(C(C)C(C)O)C(C)C(C)O.[Cl-]
InChIInChI=1S/C16H36NO4.ClH/c1-9(13(5)18)17(10(2)14(6)19,11(3)15(7)20)12(4)16(8)21;/h9-16,18-21H,1-8H3;1H/q+1;/p-1
InChIKeyXCVRXVLUPZDGKF-UHFFFAOYSA-M
XLogP-2.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
gold;platinum;pentakis(propan-2-ol)
CID 171063749
butane-2,3-diol;propan-2-ol
CID 88653918
CID 58943019
CID 58943019
neodymium(3+);propan-2-ol;trichloride
CID 172788287
propan-2-ol;titanium(4+);tetrachloride
CID 157071877
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
tetra(propan-2-yl)azanium fluoride
CID 18764598
propan-2-ol;yttrium
CID 59895295
bis(propan-2-ol);titanium(2+);titanium(4+);dichloride
CID 172699127
2-methylbutane;3-methylbutan-2-ol
CID 87553210
carbon monoxide;molybdenum;tetra(propan-2-yl)azanium;chloride
CID 23633948

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-hydroxybutan-2-yl)azanium chloride?
The IUPAC name of tetrakis(3-hydroxybutan-2-yl)azanium chloride (CID 19093158) is tetrakis(3-hydroxybutan-2-yl)azanium chloride.
What is the SMILES notation for tetrakis(3-hydroxybutan-2-yl)azanium chloride?
The canonical SMILES for tetrakis(3-hydroxybutan-2-yl)azanium chloride is CC(O)C(C)[N+](C(C)C(C)O)(C(C)C(C)O)C(C)C(C)O.[Cl-].
What is the InChIKey of tetrakis(3-hydroxybutan-2-yl)azanium chloride?
The InChIKey is XCVRXVLUPZDGKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36NO4.ClH/c1-9(13(5)18)17(10(2)14(6)19,11(3)15(7)20)12(4)16(8)21;/h9-16,18-21H,1-8H3;1H/q+1;/p-1.
What are the key properties of tetrakis(3-hydroxybutan-2-yl)azanium chloride?
tetrakis(3-hydroxybutan-2-yl)azanium chloride has a molecular weight of 341.92 g/mol, XLogP of -2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-hydroxybutan-2-yl)azanium chloride is sourced from PubChem (CID 19093158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).