bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride

C16H36ClNO4 — CID 159936149

IUPACbis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride
SMILESCC(C)CC[N+](CCC(C)C)(CCC(O)O)CCC(O)O.[Cl-]
InChIInChI=1S/C16H36NO4.ClH/c1-13(2)5-9-17(10-6-14(3)4,11-7-15(18)19)12-8-16(20)21;/h13-16,18-21H,5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyOAGVAYDQAOXEPY-UHFFFAOYSA-M
MW341.92 g/mol
LogP-1.70
Rot. Bonds12

About bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride

bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride (PubChem CID 159936149) has the molecular formula C16H36ClNO4 and a molecular weight of 341.92 g/mol. Its IUPAC name is bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride.

Molecular Properties

Compound Namebis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride
PubChem CID159936149
Molecular FormulaC16H36ClNO4
Molecular Weight341.92 g/mol
Exact Mass341.23
IUPAC Namebis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride
SMILESCC(C)CC[N+](CCC(C)C)(CCC(O)O)CCC(O)O.[Cl-]
InChIInChI=1S/C16H36NO4.ClH/c1-13(2)5-9-17(10-6-14(3)4,11-7-15(18)19)12-8-16(20)21;/h13-16,18-21H,5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyOAGVAYDQAOXEPY-UHFFFAOYSA-M
XLogP-1.70
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride?
The IUPAC name of bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride (CID 159936149) is bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride.
What is the SMILES notation for bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride?
The canonical SMILES for bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride is CC(C)CC[N+](CCC(C)C)(CCC(O)O)CCC(O)O.[Cl-].
What is the InChIKey of bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride?
The InChIKey is OAGVAYDQAOXEPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36NO4.ClH/c1-13(2)5-9-17(10-6-14(3)4,11-7-15(18)19)12-8-16(20)21;/h13-16,18-21H,5-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride?
bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride has a molecular weight of 341.92 g/mol, XLogP of -1.70, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride is sourced from PubChem (CID 159936149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).