azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate

C39H80N2O3 — CID 87753743

IUPACazane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC.N
InChIInChI=1S/C39H77NO3.H3N/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3,(H,40,41);1H3
InChIKeyPYHILVNHPYSRHP-UHFFFAOYSA-N
MW625.08 g/mol
LogP12.58
Rot. Bonds34

About azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate

azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate (PubChem CID 87753743) has the molecular formula C39H80N2O3 and a molecular weight of 625.08 g/mol. Its IUPAC name is azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate.

Molecular Properties

Compound Nameazane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
PubChem CID87753743
Molecular FormulaC39H80N2O3
Molecular Weight625.08 g/mol
Exact Mass624.62
IUPAC Nameazane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC.N
InChIInChI=1S/C39H77NO3.H3N/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3,(H,40,41);1H3
InChIKeyPYHILVNHPYSRHP-UHFFFAOYSA-N
XLogP12.58
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 512.58
H-Bond Donors ≤ 52
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 azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The IUPAC name of azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate (CID 87753743) is azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate.
What is the SMILES notation for azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The canonical SMILES for azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate is CCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC.N.
What is the InChIKey of azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
The InChIKey is PYHILVNHPYSRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO3.H3N/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3,(H,40,41);1H3.
What are the key properties of azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate?
azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate has a molecular weight of 625.08 g/mol, XLogP of 12.58, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate is sourced from PubChem (CID 87753743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).