butyl-(hydroxymethyl)-dipentylazanium bromide

C15H34BrNO — CID 139955431

IUPACbutyl-(hydroxymethyl)-dipentylazanium bromide
SMILESCCCCC[N+](CO)(CCCC)CCCCC.[Br-]
InChIInChI=1S/C15H34NO.BrH/c1-4-7-10-13-16(15-17,12-9-6-3)14-11-8-5-2;/h17H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyVPFMMFIEXCOMMN-UHFFFAOYSA-M
MW324.35 g/mol
LogP0.94
Rot. Bonds12

About butyl-(hydroxymethyl)-dipentylazanium bromide

butyl-(hydroxymethyl)-dipentylazanium bromide (PubChem CID 139955431) has the molecular formula C15H34BrNO and a molecular weight of 324.35 g/mol. Its IUPAC name is butyl-(hydroxymethyl)-dipentylazanium bromide.

Molecular Properties

Compound Namebutyl-(hydroxymethyl)-dipentylazanium bromide
PubChem CID139955431
Molecular FormulaC15H34BrNO
Molecular Weight324.35 g/mol
Exact Mass323.18
IUPAC Namebutyl-(hydroxymethyl)-dipentylazanium bromide
SMILESCCCCC[N+](CO)(CCCC)CCCCC.[Br-]
InChIInChI=1S/C15H34NO.BrH/c1-4-7-10-13-16(15-17,12-9-6-3)14-11-8-5-2;/h17H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyVPFMMFIEXCOMMN-UHFFFAOYSA-M
XLogP0.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl-hexyl-(hydroxymethyl)-pentylazanium
CID 139955720
tributyl(hydroxymethyl)azanium
CID 59817115
butyl-(3-hydroxypropyl)-dipentylazanium bromide
CID 139955349
tridodecyl(hydroxymethyl)azanium tetrafluoroborate
CID 141323038
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
butyl(tripentyl)azanium
CID 14022644
ethanol;tetrabutylazanium;chloride
CID 175552872
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
tributyl(triacontyl)azanium
CID 153322884
tributyl(hexadecyl)azanium
CID 3083031

Frequently Asked Questions

What is the IUPAC name of butyl-(hydroxymethyl)-dipentylazanium bromide?
The IUPAC name of butyl-(hydroxymethyl)-dipentylazanium bromide (CID 139955431) is butyl-(hydroxymethyl)-dipentylazanium bromide.
What is the SMILES notation for butyl-(hydroxymethyl)-dipentylazanium bromide?
The canonical SMILES for butyl-(hydroxymethyl)-dipentylazanium bromide is CCCCC[N+](CO)(CCCC)CCCCC.[Br-].
What is the InChIKey of butyl-(hydroxymethyl)-dipentylazanium bromide?
The InChIKey is VPFMMFIEXCOMMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34NO.BrH/c1-4-7-10-13-16(15-17,12-9-6-3)14-11-8-5-2;/h17H,4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-(hydroxymethyl)-dipentylazanium bromide?
butyl-(hydroxymethyl)-dipentylazanium bromide has a molecular weight of 324.35 g/mol, XLogP of 0.94, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(hydroxymethyl)-dipentylazanium bromide is sourced from PubChem (CID 139955431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).