N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide

C44H88N2O3 — CID 21348367

IUPACN-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(C)(CCO)CCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(48)45-39-36-44(3,38-41-47)37-40-46-43(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-41H2,1-3H3,(H,45,48)(H,46,49)
InChIKeyPAINFIVNYDRXSA-UHFFFAOYSA-N
MW693.20 g/mol
LogP12.91
Rot. Bonds40

About N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide

N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide (PubChem CID 21348367) has the molecular formula C44H88N2O3 and a molecular weight of 693.20 g/mol. Its IUPAC name is N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide
PubChem CID21348367
Molecular FormulaC44H88N2O3
Molecular Weight693.20 g/mol
Exact Mass692.68
IUPAC NameN-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(C)(CCO)CCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(48)45-39-36-44(3,38-41-47)37-40-46-43(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-41H2,1-3H3,(H,45,48)(H,46,49)
InChIKeyPAINFIVNYDRXSA-UHFFFAOYSA-N
XLogP12.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.20
LogP ≤ 512.91
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide?
The IUPAC name of N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide (CID 21348367) is N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide.
What is the SMILES notation for N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide?
The canonical SMILES for N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCC(C)(CCO)CCNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide?
The InChIKey is PAINFIVNYDRXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(48)45-39-36-44(3,38-41-47)37-40-46-43(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,4-41H2,1-3H3,(H,45,48)(H,46,49).
What are the key properties of N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide?
N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide has a molecular weight of 693.20 g/mol, XLogP of 12.91, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethyl)-3-methyl-5-(octadecanoylamino)pentyl]octadecanamide is sourced from PubChem (CID 21348367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).