(2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine

C32H63NO2 — CID 169489098

IUPAC(2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCOC[C@@H](COCCCCCCCC)N(C)C
InChIInChI=1S/C32H63NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-35-31-32(33(3)4)30-34-28-26-24-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13+,17-16+/t32-/m1/s1
InChIKeyJQNWMYGUPXKXSU-DJRXWJCCSA-N
MW493.86 g/mol
LogP9.51
Rot. Bonds28

About (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine

(2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine (PubChem CID 169489098) has the molecular formula C32H63NO2 and a molecular weight of 493.86 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine
PubChem CID169489098
Molecular FormulaC32H63NO2
Molecular Weight493.86 g/mol
Exact Mass493.49
IUPAC Name(2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCOC[C@@H](COCCCCCCCC)N(C)C
InChIInChI=1S/C32H63NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-35-31-32(33(3)4)30-34-28-26-24-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13+,17-16+/t32-/m1/s1
InChIKeyJQNWMYGUPXKXSU-DJRXWJCCSA-N
XLogP9.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine?
The IUPAC name of (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine (CID 169489098) is (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine.
What is the SMILES notation for (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine?
The canonical SMILES for (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine is CCCCC/C=C/C/C=C/CCCCCCCCCOC[C@@H](COCCCCCCCC)N(C)C.
What is the InChIKey of (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine?
The InChIKey is JQNWMYGUPXKXSU-DJRXWJCCSA-N. The full InChI is InChI=1S/C32H63NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-35-31-32(33(3)4)30-34-28-26-24-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13+,17-16+/t32-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine?
(2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine has a molecular weight of 493.86 g/mol, XLogP of 9.51, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-1-[(10E,13E)-nonadeca-10,13-dienoxy]-3-octoxypropan-2-amine is sourced from PubChem (CID 169489098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).