N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide

C26H53N2O2+ — CID 3023894

IUPACN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+]1(C)CCOCC1
InChIInChI=1S/C26H52N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(29)27-20-18-21-28(2)22-24-30-25-23-28/h3-25H2,1-2H3/p+1
InChIKeyJQMUWBQSUMXRKI-UHFFFAOYSA-O
MW425.72 g/mol
LogP6.23
Rot. Bonds20

About N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide

N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide (PubChem CID 3023894) has the molecular formula C26H53N2O2+ and a molecular weight of 425.72 g/mol. Its IUPAC name is N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide.

Molecular Properties

Compound NameN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
PubChem CID3023894
Molecular FormulaC26H53N2O2+
Molecular Weight425.72 g/mol
Exact Mass425.41
IUPAC NameN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+]1(C)CCOCC1
InChIInChI=1S/C26H52N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(29)27-20-18-21-28(2)22-24-30-25-23-28/h3-25H2,1-2H3/p+1
InChIKeyJQMUWBQSUMXRKI-UHFFFAOYSA-O
XLogP6.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.72
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylmorpholin-4-ium-4-yl)methyl]octadecanamide
CID 159292297
4-hexyl-4-methylmorpholin-4-ium hydroxide
CID 15768567
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide?
The IUPAC name of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide (CID 3023894) is N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide.
What is the SMILES notation for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide?
The canonical SMILES for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+]1(C)CCOCC1.
What is the InChIKey of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide?
The InChIKey is JQMUWBQSUMXRKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H52N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(29)27-20-18-21-28(2)22-24-30-25-23-28/h3-25H2,1-2H3/p+1.
What are the key properties of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide?
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide has a molecular weight of 425.72 g/mol, XLogP of 6.23, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide is sourced from PubChem (CID 3023894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).