butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride

C18H40ClNO — CID 139954430

IUPACbutyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
SMILESCCCCCC[N+](CCCC)(CCCO)CCCCC.[Cl-]
InChIInChI=1S/C18H40NO.ClH/c1-4-7-10-12-16-19(14-9-6-3,17-13-18-20)15-11-8-5-2;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyACNYTMOPNDUFRN-UHFFFAOYSA-M
MW321.98 g/mol
LogP1.76
Rot. Bonds15

About butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride

butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride (PubChem CID 139954430) has the molecular formula C18H40ClNO and a molecular weight of 321.98 g/mol. Its IUPAC name is butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride.

Molecular Properties

Compound Namebutyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
PubChem CID139954430
Molecular FormulaC18H40ClNO
Molecular Weight321.98 g/mol
Exact Mass321.28
IUPAC Namebutyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
SMILESCCCCCC[N+](CCCC)(CCCO)CCCCC.[Cl-]
InChIInChI=1S/C18H40NO.ClH/c1-4-7-10-12-16-19(14-9-6-3,17-13-18-20)15-11-8-5-2;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyACNYTMOPNDUFRN-UHFFFAOYSA-M
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.98
LogP ≤ 51.76
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-(3-hydroxypropyl)-dipentylazanium bromide
CID 139955349
tributyl(10-hydroxydecyl)azanium
CID 86017062
tris(4-hydroxybutyl)-octylazanium
CID 175345336
tridodecyl(12-hydroxydodecyl)azanium
CID 87522779
trihexyl(4-hydroxybutyl)azanium
CID 139954036
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
dibutyl(dihexadecyl)azanium chloride
CID 87778770
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556

Frequently Asked Questions

What is the IUPAC name of butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride?
The IUPAC name of butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride (CID 139954430) is butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride.
What is the SMILES notation for butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride?
The canonical SMILES for butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride is CCCCCC[N+](CCCC)(CCCO)CCCCC.[Cl-].
What is the InChIKey of butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride?
The InChIKey is ACNYTMOPNDUFRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40NO.ClH/c1-4-7-10-12-16-19(14-9-6-3,17-13-18-20)15-11-8-5-2;/h20H,4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride?
butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride has a molecular weight of 321.98 g/mol, XLogP of 1.76, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride is sourced from PubChem (CID 139954430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).