N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide

C42H80N2O3 — CID 173446783

IUPACN-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)OC(CC)NC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H80N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45)43-41(7-3)47-42(8-4)44-40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,41-42H,5-20,25-38H2,1-4H3,(H,43,45)(H,44,46)
InChIKeyGZWSWBWXTMEEFJ-UHFFFAOYSA-N
MW661.11 g/mol
LogP12.78
Rot. Bonds36

About N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide

N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide (PubChem CID 173446783) has the molecular formula C42H80N2O3 and a molecular weight of 661.11 g/mol. Its IUPAC name is N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide.

Molecular Properties

Compound NameN-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
PubChem CID173446783
Molecular FormulaC42H80N2O3
Molecular Weight661.11 g/mol
Exact Mass660.62
IUPAC NameN-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)OC(CC)NC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H80N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45)43-41(7-3)47-42(8-4)44-40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,41-42H,5-20,25-38H2,1-4H3,(H,43,45)(H,44,46)
InChIKeyGZWSWBWXTMEEFJ-UHFFFAOYSA-N
XLogP12.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
CID 175579262
1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium
CID 20981591
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
(Z)-N-butyloctadec-9-enamide
CID 6436496
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide?
The IUPAC name of N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide (CID 173446783) is N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide.
What is the SMILES notation for N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide?
The canonical SMILES for N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(CC)OC(CC)NC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide?
The InChIKey is GZWSWBWXTMEEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45)43-41(7-3)47-42(8-4)44-40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,41-42H,5-20,25-38H2,1-4H3,(H,43,45)(H,44,46).
What are the key properties of N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide?
N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide has a molecular weight of 661.11 g/mol, XLogP of 12.78, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide is sourced from PubChem (CID 173446783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).