21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride

C25H54ClNO4 — CID 139947960

IUPAC21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride
SMILESOCC[NH+](CCO)CCCCCCCCCCCCCCCCCCCCC(O)O.[Cl-]
InChIInChI=1S/C25H53NO4.ClH/c27-23-21-26(22-24-28)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25(29)30;/h25,27-30H,1-24H2;1H
InChIKeyOQTWGKKIPCVQHQ-UHFFFAOYSA-N
MW468.16 g/mol
LogP0.58
Rot. Bonds25

About 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride

21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride (PubChem CID 139947960) has the molecular formula C25H54ClNO4 and a molecular weight of 468.16 g/mol. Its IUPAC name is 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Name21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride
PubChem CID139947960
Molecular FormulaC25H54ClNO4
Molecular Weight468.16 g/mol
Exact Mass467.37
IUPAC Name21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride
SMILESOCC[NH+](CCO)CCCCCCCCCCCCCCCCCCCCC(O)O.[Cl-]
InChIInChI=1S/C25H53NO4.ClH/c27-23-21-26(22-24-28)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25(29)30;/h25,27-30H,1-24H2;1H
InChIKeyOQTWGKKIPCVQHQ-UHFFFAOYSA-N
XLogP0.58
TPSA85.36 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.16
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octane-1,1,8,8-tetrol
CID 88519685
undecane-1,1,9,11-tetrol
CID 123331969
CID 22991878
CID 22991878
21,21-dihydroxyhenicosylazanium chloride
CID 139822452
9-(2-hydroxyethyl)hexadecane-1,1,16-triol
CID 87737483
bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate
CID 139830431
8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758931
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
nonacosane-1,1-diol
CID 23066924
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
decane;dodecane-1,1-diol
CID 162011285
14-aminotetradecane-1,1-diol
CID 87370531

Frequently Asked Questions

What is the IUPAC name of 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride?
The IUPAC name of 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride (CID 139947960) is 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride?
The canonical SMILES for 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride is OCC[NH+](CCO)CCCCCCCCCCCCCCCCCCCCC(O)O.[Cl-].
What is the InChIKey of 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride?
The InChIKey is OQTWGKKIPCVQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO4.ClH/c27-23-21-26(22-24-28)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25(29)30;/h25,27-30H,1-24H2;1H.
What are the key properties of 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride?
21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride has a molecular weight of 468.16 g/mol, XLogP of 0.58, 25 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dihydroxyhenicosyl-bis(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 139947960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).