butyl-(3-hydroxypropyl)-dipentylazanium bromide

C17H38BrNO — CID 139955349

IUPACbutyl-(3-hydroxypropyl)-dipentylazanium bromide
SMILESCCCCC[N+](CCCC)(CCCO)CCCCC.[Br-]
InChIInChI=1S/C17H38NO.BrH/c1-4-7-10-14-18(13-9-6-3,16-12-17-19)15-11-8-5-2;/h19H,4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyLIUDIBNSPBAHDU-UHFFFAOYSA-M
MW352.40 g/mol
LogP1.37
Rot. Bonds14

About butyl-(3-hydroxypropyl)-dipentylazanium bromide

butyl-(3-hydroxypropyl)-dipentylazanium bromide (PubChem CID 139955349) has the molecular formula C17H38BrNO and a molecular weight of 352.40 g/mol. Its IUPAC name is butyl-(3-hydroxypropyl)-dipentylazanium bromide.

Molecular Properties

Compound Namebutyl-(3-hydroxypropyl)-dipentylazanium bromide
PubChem CID139955349
Molecular FormulaC17H38BrNO
Molecular Weight352.40 g/mol
Exact Mass351.21
IUPAC Namebutyl-(3-hydroxypropyl)-dipentylazanium bromide
SMILESCCCCC[N+](CCCC)(CCCO)CCCCC.[Br-]
InChIInChI=1S/C17H38NO.BrH/c1-4-7-10-14-18(13-9-6-3,16-12-17-19)15-11-8-5-2;/h19H,4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyLIUDIBNSPBAHDU-UHFFFAOYSA-M
XLogP1.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
CID 139954430
tributyl(10-hydroxydecyl)azanium
CID 86017062
tris(4-hydroxybutyl)-octylazanium
CID 175345336
tridodecyl(12-hydroxydodecyl)azanium
CID 87522779
trihexyl(4-hydroxybutyl)azanium
CID 139954036
butyl-(hydroxymethyl)-dipentylazanium bromide
CID 139955431
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
tributyl(dodecyl)azanium bromide
CID 19858509

Frequently Asked Questions

What is the IUPAC name of butyl-(3-hydroxypropyl)-dipentylazanium bromide?
The IUPAC name of butyl-(3-hydroxypropyl)-dipentylazanium bromide (CID 139955349) is butyl-(3-hydroxypropyl)-dipentylazanium bromide.
What is the SMILES notation for butyl-(3-hydroxypropyl)-dipentylazanium bromide?
The canonical SMILES for butyl-(3-hydroxypropyl)-dipentylazanium bromide is CCCCC[N+](CCCC)(CCCO)CCCCC.[Br-].
What is the InChIKey of butyl-(3-hydroxypropyl)-dipentylazanium bromide?
The InChIKey is LIUDIBNSPBAHDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38NO.BrH/c1-4-7-10-14-18(13-9-6-3,16-12-17-19)15-11-8-5-2;/h19H,4-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-(3-hydroxypropyl)-dipentylazanium bromide?
butyl-(3-hydroxypropyl)-dipentylazanium bromide has a molecular weight of 352.40 g/mol, XLogP of 1.37, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(3-hydroxypropyl)-dipentylazanium bromide is sourced from PubChem (CID 139955349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).