3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride

C23H52F2N2O — CID 88511699

IUPAC3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride
SMILESCCCCCCCCCCCCCCCCCC(CCO)C(N)CCN.F.F
InChIInChI=1S/C23H50N2O.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(19-21-26)23(25)18-20-24;;/h22-23,26H,2-21,24-25H2,1H3;2*1H
InChIKeyAEDZDIQHGRUUMK-UHFFFAOYSA-N
MW410.68 g/mol
LogP6.23
Rot. Bonds21

About 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride

3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride (PubChem CID 88511699) has the molecular formula C23H52F2N2O and a molecular weight of 410.68 g/mol. Its IUPAC name is 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride.

Molecular Properties

Compound Name3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride
PubChem CID88511699
Molecular FormulaC23H52F2N2O
Molecular Weight410.68 g/mol
Exact Mass410.40
IUPAC Name3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride
SMILESCCCCCCCCCCCCCCCCCC(CCO)C(N)CCN.F.F
InChIInChI=1S/C23H50N2O.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(19-21-26)23(25)18-20-24;;/h22-23,26H,2-21,24-25H2,1H3;2*1H
InChIKeyAEDZDIQHGRUUMK-UHFFFAOYSA-N
XLogP6.23
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-nonylheptacosane-1,10-diamine;dihydrofluoride
CID 174769166
3-octyl-4-propylhexane-1,6-diol
CID 154092864
3-aminononan-1-ol;hydrochloride
CID 55255753
nonane-1,3,4-triamine
CID 140867802
2-heptacosan-14-ylbutane-1,4-diol
CID 89333214
9,10-dioctylhenicosan-1-amine
CID 123803716
3-octyltridecan-1-ol
CID 13109029
3-pentylundecan-1-ol
CID 118576679
5-ethyltetradecan-6-amine
CID 115835159
3-(dichloromethyl)octan-1-ol
CID 87214929
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
bis(2-aminoethanol);2-undecylpropanedioic acid
CID 173051434

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride?
The IUPAC name of 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride (CID 88511699) is 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride.
What is the SMILES notation for 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride?
The canonical SMILES for 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride is CCCCCCCCCCCCCCCCCC(CCO)C(N)CCN.F.F.
What is the InChIKey of 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride?
The InChIKey is AEDZDIQHGRUUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50N2O.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(19-21-26)23(25)18-20-24;;/h22-23,26H,2-21,24-25H2,1H3;2*1H.
What are the key properties of 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride?
3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride has a molecular weight of 410.68 g/mol, XLogP of 6.23, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride is sourced from PubChem (CID 88511699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).