(Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide

C27H53N2O2+ — CID 171762816

IUPAC(Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+]1(CC)CCOCC1
InChIInChI=1S/C27H52N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(30)28-21-19-22-29(4-2)23-25-31-26-24-29/h11-12H,3-10,13-26H2,1-2H3/p+1/b12-11-
InChIKeyJJOVJKYWPIOBMP-QXMHVHEDSA-O
MW437.73 g/mol
LogP6.40
Rot. Bonds20

About (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide

(Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide (PubChem CID 171762816) has the molecular formula C27H53N2O2+ and a molecular weight of 437.73 g/mol. Its IUPAC name is (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide
PubChem CID171762816
Molecular FormulaC27H53N2O2+
Molecular Weight437.73 g/mol
Exact Mass437.41
IUPAC Name(Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+]1(CC)CCOCC1
InChIInChI=1S/C27H52N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(30)28-21-19-22-29(4-2)23-25-31-26-24-29/h11-12H,3-10,13-26H2,1-2H3/p+1/b12-11-
InChIKeyJJOVJKYWPIOBMP-QXMHVHEDSA-O
XLogP6.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.73
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide (CID 171762816) is (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+]1(CC)CCOCC1.
What is the InChIKey of (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide?
The InChIKey is JJOVJKYWPIOBMP-QXMHVHEDSA-O. The full InChI is InChI=1S/C27H52N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(30)28-21-19-22-29(4-2)23-25-31-26-24-29/h11-12H,3-10,13-26H2,1-2H3/p+1/b12-11-.
What are the key properties of (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide?
(Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide has a molecular weight of 437.73 g/mol, XLogP of 6.40, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]octadec-9-enamide is sourced from PubChem (CID 171762816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).