3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride

C25H56F2N2O2 — CID 161266865

IUPAC3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride
SMILESCCCCCCCCCCCCCCCCCC(CCO)(CCO)NCCCN.F.F
InChIInChI=1S/C25H54N2O2.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(19-23-28,20-24-29)27-22-17-21-26;;/h27-29H,2-24,26H2,1H3;2*1H
InChIKeyVDHMIYYJROMNPU-UHFFFAOYSA-N
MW454.73 g/mol
LogP5.99
Rot. Bonds24

About 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride

3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride (PubChem CID 161266865) has the molecular formula C25H56F2N2O2 and a molecular weight of 454.73 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride.

Molecular Properties

Compound Name3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride
PubChem CID161266865
Molecular FormulaC25H56F2N2O2
Molecular Weight454.73 g/mol
Exact Mass454.43
IUPAC Name3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride
SMILESCCCCCCCCCCCCCCCCCC(CCO)(CCO)NCCCN.F.F
InChIInChI=1S/C25H54N2O2.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(19-23-28,20-24-29)27-22-17-21-26;;/h27-29H,2-24,26H2,1H3;2*1H
InChIKeyVDHMIYYJROMNPU-UHFFFAOYSA-N
XLogP5.99
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19798932
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3-propyl-3-(propylamino)hexan-1-ol
CID 65234503
3-methyl-3-(octylamino)pentane-1,5-diol
CID 54557477
hexadecan-1-amine;propan-1-ol
CID 174670942
2-(6-aminohexylamino)-2-decylpropanedioic acid
CID 162477286
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate
CID 20571646
dodecan-1-amine;hexan-1-ol
CID 90011077
2-aminoethanol;N-octyloctan-1-amine
CID 158421885
pentadecan-1-amine;hydrobromide
CID 173087623
tetracosan-1-amine;hydrobromide
CID 175600580

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride?
The IUPAC name of 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride (CID 161266865) is 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride.
What is the SMILES notation for 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride?
The canonical SMILES for 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride is CCCCCCCCCCCCCCCCCC(CCO)(CCO)NCCCN.F.F.
What is the InChIKey of 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride?
The InChIKey is VDHMIYYJROMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N2O2.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(19-23-28,20-24-29)27-22-17-21-26;;/h27-29H,2-24,26H2,1H3;2*1H.
What are the key properties of 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride?
3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride has a molecular weight of 454.73 g/mol, XLogP of 5.99, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride is sourced from PubChem (CID 161266865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).