hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate

C27H59NO7S — CID 173171719

IUPAChexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CCCO)(CCCO)CCC(O)CC.O=S(=O)([O-])O
InChIInChI=1S/C27H58NO3.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(22-18-25-29,23-19-26-30)24-20-27(31)4-2;1-5(2,3)4/h27,29-31H,3-26H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIADBLBGKUZRDCU-UHFFFAOYSA-M
MW541.84 g/mol
LogP5.21
Rot. Bonds25

About hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate

hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate (PubChem CID 173171719) has the molecular formula C27H59NO7S and a molecular weight of 541.84 g/mol. Its IUPAC name is hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namehexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate
PubChem CID173171719
Molecular FormulaC27H59NO7S
Molecular Weight541.84 g/mol
Exact Mass541.40
IUPAC Namehexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CCCO)(CCCO)CCC(O)CC.O=S(=O)([O-])O
InChIInChI=1S/C27H58NO3.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(22-18-25-29,23-19-26-30)24-20-27(31)4-2;1-5(2,3)4/h27,29-31H,3-26H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIADBLBGKUZRDCU-UHFFFAOYSA-M
XLogP5.21
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
hydrogen sulfate;tetrabutylazanium
CID 520578
3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 88774237
ethanesulfonic acid;tetrahexylazanium
CID 87092635
butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
CID 139954430
tetrakis(3-hydroxypentyl)azanium chloride
CID 88657086
tridodecyl(12-hydroxydodecyl)azanium
CID 87522779
trihexyl(4-hydroxybutyl)azanium
CID 139954036
tris(4-hydroxybutyl)-octylazanium
CID 175345336

Frequently Asked Questions

What is the IUPAC name of hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate?
The IUPAC name of hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate (CID 173171719) is hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate.
What is the SMILES notation for hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate?
The canonical SMILES for hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate is CCCCCCCCCCCCCCCC[N+](CCCO)(CCCO)CCC(O)CC.O=S(=O)([O-])O.
What is the InChIKey of hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate?
The InChIKey is IADBLBGKUZRDCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H58NO3.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(22-18-25-29,23-19-26-30)24-20-27(31)4-2;1-5(2,3)4/h27,29-31H,3-26H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate?
hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate has a molecular weight of 541.84 g/mol, XLogP of 5.21, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate is sourced from PubChem (CID 173171719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).