2-(1,3-diaminopropyl)octadecane-1,3-diol

C21H46N2O2 — CID 23513363

IUPAC2-(1,3-diaminopropyl)octadecane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(O)C(CO)C(N)CCN
InChIInChI=1S/C21H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)19(18-24)20(23)16-17-22/h19-21,24-25H,2-18,22-23H2,1H3
InChIKeyZOZAKPMCHNKHDC-UHFFFAOYSA-N
MW358.61 g/mol
LogP4.11
Rot. Bonds19

About 2-(1,3-diaminopropyl)octadecane-1,3-diol

2-(1,3-diaminopropyl)octadecane-1,3-diol (PubChem CID 23513363) has the molecular formula C21H46N2O2 and a molecular weight of 358.61 g/mol. Its IUPAC name is 2-(1,3-diaminopropyl)octadecane-1,3-diol.

Molecular Properties

Compound Name2-(1,3-diaminopropyl)octadecane-1,3-diol
PubChem CID23513363
Molecular FormulaC21H46N2O2
Molecular Weight358.61 g/mol
Exact Mass358.36
IUPAC Name2-(1,3-diaminopropyl)octadecane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(O)C(CO)C(N)CCN
InChIInChI=1S/C21H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)19(18-24)20(23)16-17-22/h19-21,24-25H,2-18,22-23H2,1H3
InChIKeyZOZAKPMCHNKHDC-UHFFFAOYSA-N
XLogP4.11
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.61
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diaminopropyl)octadecane-1,3-diol?
The IUPAC name of 2-(1,3-diaminopropyl)octadecane-1,3-diol (CID 23513363) is 2-(1,3-diaminopropyl)octadecane-1,3-diol.
What is the SMILES notation for 2-(1,3-diaminopropyl)octadecane-1,3-diol?
The canonical SMILES for 2-(1,3-diaminopropyl)octadecane-1,3-diol is CCCCCCCCCCCCCCCC(O)C(CO)C(N)CCN.
What is the InChIKey of 2-(1,3-diaminopropyl)octadecane-1,3-diol?
The InChIKey is ZOZAKPMCHNKHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)19(18-24)20(23)16-17-22/h19-21,24-25H,2-18,22-23H2,1H3.
What are the key properties of 2-(1,3-diaminopropyl)octadecane-1,3-diol?
2-(1,3-diaminopropyl)octadecane-1,3-diol has a molecular weight of 358.61 g/mol, XLogP of 4.11, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diaminopropyl)octadecane-1,3-diol is sourced from PubChem (CID 23513363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).