docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium

C29H65N2O+ — CID 87193109

IUPACdocosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCN.CCC[N+](C)(C)CCO
InChIInChI=1S/C22H47N.C7H18NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-4-5-8(2,3)6-7-9/h2-23H2,1H3;9H,4-7H2,1-3H3/q;+1
InChIKeyHZPVLYCTYPOUGF-UHFFFAOYSA-N
MW457.85 g/mol
LogP8.23
Rot. Bonds24

About docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium

docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium (PubChem CID 87193109) has the molecular formula C29H65N2O+ and a molecular weight of 457.85 g/mol. Its IUPAC name is docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium.

Molecular Properties

Compound Namedocosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium
PubChem CID87193109
Molecular FormulaC29H65N2O+
Molecular Weight457.85 g/mol
Exact Mass457.51
IUPAC Namedocosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCN.CCC[N+](C)(C)CCO
InChIInChI=1S/C22H47N.C7H18NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-4-5-8(2,3)6-7-9/h2-23H2,1H3;9H,4-7H2,1-3H3/q;+1
InChIKeyHZPVLYCTYPOUGF-UHFFFAOYSA-N
XLogP8.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.85
LogP ≤ 58.23
H-Bond Donors ≤ 52
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

5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
CID 159049358
hexadecan-1-amine;propan-1-ol
CID 174670942
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
dodecan-1-amine;hydroxylamine
CID 175960605
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329
3-aminopropyl-heptadecyl-dimethylazanium
CID 142713048
dodecan-1-amine;hexan-1-ol
CID 90011077
tetramethylazanium;undecan-1-amine
CID 173140358
2-hydroxyethyl-dimethyl-octylazanium hexafluorophosphate
CID 177164068
heptadecyl-dimethyl-propylazanium
CID 156729751
ethanol;octan-1-amine;hydrate
CID 174925866
tridecan-1-amine;undecan-1-amine
CID 23045943

Frequently Asked Questions

What is the IUPAC name of docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium?
The IUPAC name of docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium (CID 87193109) is docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium.
What is the SMILES notation for docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium?
The canonical SMILES for docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium is CCCCCCCCCCCCCCCCCCCCCCN.CCC[N+](C)(C)CCO.
What is the InChIKey of docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium?
The InChIKey is HZPVLYCTYPOUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N.C7H18NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-4-5-8(2,3)6-7-9/h2-23H2,1H3;9H,4-7H2,1-3H3/q;+1.
What are the key properties of docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium?
docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium has a molecular weight of 457.85 g/mol, XLogP of 8.23, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium is sourced from PubChem (CID 87193109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).