1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C41H86ClNO4 — CID 23466152

IUPAC1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCOCC(COCC(O)CNC(C)C)OCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C41H85NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44-37-41(38-45-36-40(43)35-42-39(3)4)46-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h39-43H,5-38H2,1-4H3;1H
InChIKeyXBSYVEIMAHKPQR-UHFFFAOYSA-N
MW692.60 g/mol
LogP12.15
Rot. Bonds40

About 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 23466152) has the molecular formula C41H86ClNO4 and a molecular weight of 692.60 g/mol. Its IUPAC name is 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID23466152
Molecular FormulaC41H86ClNO4
Molecular Weight692.60 g/mol
Exact Mass691.62
IUPAC Name1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCOCC(COCC(O)CNC(C)C)OCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C41H85NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44-37-41(38-45-36-40(43)35-42-39(3)4)46-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h39-43H,5-38H2,1-4H3;1H
InChIKeyXBSYVEIMAHKPQR-UHFFFAOYSA-N
XLogP12.15
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.60
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
CID 137434475
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 172990455
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2-hexoxy-N-propan-2-ylpentan-1-amine
CID 83044468
1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
CID 60899891
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
1-[[(1R)-1-cyclopentylethyl]amino]-3-hexoxypropan-2-ol
CID 81395639
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
CID 65314677
3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
CID 83176581
(2R)-2-[(2-hydroxy-3-tetradecoxypropyl)amino]propanoic acid
CID 101333987
2-hexoxy-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103227914

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 23466152) is 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is CCCCCCCCCCCCCCCCOCC(COCC(O)CNC(C)C)OCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is XBSYVEIMAHKPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44-37-41(38-45-36-40(43)35-42-39(3)4)46-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h39-43H,5-38H2,1-4H3;1H.
What are the key properties of 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 692.60 g/mol, XLogP of 12.15, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 23466152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).