N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate

C23H50N2O5S — CID 174942610

IUPACN-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCNC.COS(=O)(=O)O
InChIInChI=1S/C22H46N2O.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23-2;1-5-6(2,3)4/h23H,3-21H2,1-2H3,(H,24,25);1H3,(H,2,3,4)
InChIKeyNNDZLHILRKXHSP-UHFFFAOYSA-N
MW466.73 g/mol
LogP5.41
Rot. Bonds21

About N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate

N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate (PubChem CID 174942610) has the molecular formula C23H50N2O5S and a molecular weight of 466.73 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate
PubChem CID174942610
Molecular FormulaC23H50N2O5S
Molecular Weight466.73 g/mol
Exact Mass466.34
IUPAC NameN-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCNC.COS(=O)(=O)O
InChIInChI=1S/C22H46N2O.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23-2;1-5-6(2,3)4/h23H,3-21H2,1-2H3,(H,24,25);1H3,(H,2,3,4)
InChIKeyNNDZLHILRKXHSP-UHFFFAOYSA-N
XLogP5.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate?
The IUPAC name of N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate (CID 174942610) is N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate.
What is the SMILES notation for N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate?
The canonical SMILES for N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate is CCCCCCCCCCCCCCCCCC(=O)NCCCNC.COS(=O)(=O)O.
What is the InChIKey of N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate?
The InChIKey is NNDZLHILRKXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23-2;1-5-6(2,3)4/h23H,3-21H2,1-2H3,(H,24,25);1H3,(H,2,3,4).
What are the key properties of N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate?
N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate has a molecular weight of 466.73 g/mol, XLogP of 5.41, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate is sourced from PubChem (CID 174942610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).