4-aminohenicosane-1,1-diol;hydrochloride

C21H46ClNO2 — CID 173150199

IUPAC4-aminohenicosane-1,1-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(N)CCC(O)O.Cl
InChIInChI=1S/C21H45NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21(23)24;/h20-21,23-24H,2-19,22H2,1H3;1H
InChIKeyGFDFLVCHLGICSB-UHFFFAOYSA-N
MW380.06 g/mol
LogP6.09
Rot. Bonds19

About 4-aminohenicosane-1,1-diol;hydrochloride

4-aminohenicosane-1,1-diol;hydrochloride (PubChem CID 173150199) has the molecular formula C21H46ClNO2 and a molecular weight of 380.06 g/mol. Its IUPAC name is 4-aminohenicosane-1,1-diol;hydrochloride.

Molecular Properties

Compound Name4-aminohenicosane-1,1-diol;hydrochloride
PubChem CID173150199
Molecular FormulaC21H46ClNO2
Molecular Weight380.06 g/mol
Exact Mass379.32
IUPAC Name4-aminohenicosane-1,1-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(N)CCC(O)O.Cl
InChIInChI=1S/C21H45NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21(23)24;/h20-21,23-24H,2-19,22H2,1H3;1H
InChIKeyGFDFLVCHLGICSB-UHFFFAOYSA-N
XLogP6.09
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.06
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
dodecane-1,1-diol;dihydrochloride
CID 87128887
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
decan-4-amine;hydrochloride
CID 87728109
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
nonacosane-1,1-diol
CID 23066924

Frequently Asked Questions

What is the IUPAC name of 4-aminohenicosane-1,1-diol;hydrochloride?
The IUPAC name of 4-aminohenicosane-1,1-diol;hydrochloride (CID 173150199) is 4-aminohenicosane-1,1-diol;hydrochloride.
What is the SMILES notation for 4-aminohenicosane-1,1-diol;hydrochloride?
The canonical SMILES for 4-aminohenicosane-1,1-diol;hydrochloride is CCCCCCCCCCCCCCCCCC(N)CCC(O)O.Cl.
What is the InChIKey of 4-aminohenicosane-1,1-diol;hydrochloride?
The InChIKey is GFDFLVCHLGICSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21(23)24;/h20-21,23-24H,2-19,22H2,1H3;1H.
What are the key properties of 4-aminohenicosane-1,1-diol;hydrochloride?
4-aminohenicosane-1,1-diol;hydrochloride has a molecular weight of 380.06 g/mol, XLogP of 6.09, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminohenicosane-1,1-diol;hydrochloride is sourced from PubChem (CID 173150199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).