butyl-hexyl-(hydroxymethyl)-pentylazanium

C16H36NO+ — CID 139955720

IUPACbutyl-hexyl-(hydroxymethyl)-pentylazanium
SMILESCCCCCC[N+](CO)(CCCC)CCCCC
InChIInChI=1S/C16H36NO/c1-4-7-10-12-15-17(16-18,13-9-6-3)14-11-8-5-2/h18H,4-16H2,1-3H3/q+1
InChIKeyQDRWNGJICTYABJ-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.32
Rot. Bonds13

About butyl-hexyl-(hydroxymethyl)-pentylazanium

butyl-hexyl-(hydroxymethyl)-pentylazanium (PubChem CID 139955720) has the molecular formula C16H36NO+ and a molecular weight of 258.47 g/mol. Its IUPAC name is butyl-hexyl-(hydroxymethyl)-pentylazanium.

Molecular Properties

Compound Namebutyl-hexyl-(hydroxymethyl)-pentylazanium
PubChem CID139955720
Molecular FormulaC16H36NO+
Molecular Weight258.47 g/mol
Exact Mass258.28
IUPAC Namebutyl-hexyl-(hydroxymethyl)-pentylazanium
SMILESCCCCCC[N+](CO)(CCCC)CCCCC
InChIInChI=1S/C16H36NO/c1-4-7-10-12-15-17(16-18,13-9-6-3)14-11-8-5-2/h18H,4-16H2,1-3H3/q+1
InChIKeyQDRWNGJICTYABJ-UHFFFAOYSA-N
XLogP4.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.32
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-(hydroxymethyl)-dipentylazanium bromide
CID 139955431
tributyl(hydroxymethyl)azanium
CID 59817115
tridodecyl(hydroxymethyl)azanium tetrafluoroborate
CID 141323038
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
tributyl(10-hydroxydecyl)azanium
CID 86017062
dibutyl(dihexadecyl)azanium chloride
CID 87778770
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509

Frequently Asked Questions

What is the IUPAC name of butyl-hexyl-(hydroxymethyl)-pentylazanium?
The IUPAC name of butyl-hexyl-(hydroxymethyl)-pentylazanium (CID 139955720) is butyl-hexyl-(hydroxymethyl)-pentylazanium.
What is the SMILES notation for butyl-hexyl-(hydroxymethyl)-pentylazanium?
The canonical SMILES for butyl-hexyl-(hydroxymethyl)-pentylazanium is CCCCCC[N+](CO)(CCCC)CCCCC.
What is the InChIKey of butyl-hexyl-(hydroxymethyl)-pentylazanium?
The InChIKey is QDRWNGJICTYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36NO/c1-4-7-10-12-15-17(16-18,13-9-6-3)14-11-8-5-2/h18H,4-16H2,1-3H3/q+1.
What are the key properties of butyl-hexyl-(hydroxymethyl)-pentylazanium?
butyl-hexyl-(hydroxymethyl)-pentylazanium has a molecular weight of 258.47 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-hexyl-(hydroxymethyl)-pentylazanium is sourced from PubChem (CID 139955720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).