N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide

C31H62N2O2 — CID 165146321

IUPACN-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide
SMILESCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCC)CCCCCCCCC=O
InChIInChI=1S/C31H62N2O2/c1-5-7-9-11-17-21-26-31(35)33(28-23-27-32(3)4)30(24-19-15-10-8-6-2)25-20-16-13-12-14-18-22-29-34/h29-30H,5-28H2,1-4H3
InChIKeyJPNNMWATBCHKQI-UHFFFAOYSA-N
MW494.85 g/mol
LogP8.57
Rot. Bonds27

About N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide

N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide (PubChem CID 165146321) has the molecular formula C31H62N2O2 and a molecular weight of 494.85 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide
PubChem CID165146321
Molecular FormulaC31H62N2O2
Molecular Weight494.85 g/mol
Exact Mass494.48
IUPAC NameN-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide
SMILESCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCC)CCCCCCCCC=O
InChIInChI=1S/C31H62N2O2/c1-5-7-9-11-17-21-26-31(35)33(28-23-27-32(3)4)30(24-19-15-10-8-6-2)25-20-16-13-12-14-18-22-29-34/h29-30H,5-28H2,1-4H3
InChIKeyJPNNMWATBCHKQI-UHFFFAOYSA-N
XLogP8.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide (CID 165146321) is N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide is CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCC)CCCCCCCCC=O.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide?
The InChIKey is JPNNMWATBCHKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O2/c1-5-7-9-11-17-21-26-31(35)33(28-23-27-32(3)4)30(24-19-15-10-8-6-2)25-20-16-13-12-14-18-22-29-34/h29-30H,5-28H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide?
N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide has a molecular weight of 494.85 g/mol, XLogP of 8.57, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(17-oxoheptadecan-8-yl)nonanamide is sourced from PubChem (CID 165146321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).