dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium

C20H43N2O+ — CID 91111801

IUPACdodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium
SMILESC=CCNCC(O)C[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C20H43N2O/c1-5-7-8-9-10-11-12-13-14-15-17-22(3,4)19-20(23)18-21-16-6-2/h6,20-21,23H,2,5,7-19H2,1,3-4H3/q+1
InChIKeyRGOUUSRKAMJPTK-UHFFFAOYSA-N
MW327.58 g/mol
LogP4.12
Rot. Bonds17

About dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium

dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium (PubChem CID 91111801) has the molecular formula C20H43N2O+ and a molecular weight of 327.58 g/mol. Its IUPAC name is dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium
PubChem CID91111801
Molecular FormulaC20H43N2O+
Molecular Weight327.58 g/mol
Exact Mass327.34
IUPAC Namedodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium
SMILESC=CCNCC(O)C[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C20H43N2O/c1-5-7-8-9-10-11-12-13-14-15-17-22(3,4)19-20(23)18-21-16-6-2/h6,20-21,23H,2,5,7-19H2,1,3-4H3/q+1
InChIKeyRGOUUSRKAMJPTK-UHFFFAOYSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
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 dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium (CID 91111801) is dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium is C=CCNCC(O)C[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium?
The InChIKey is RGOUUSRKAMJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N2O/c1-5-7-8-9-10-11-12-13-14-15-17-22(3,4)19-20(23)18-21-16-6-2/h6,20-21,23H,2,5,7-19H2,1,3-4H3/q+1.
What are the key properties of dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium?
dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium has a molecular weight of 327.58 g/mol, XLogP of 4.12, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-hydroxy-3-(prop-2-enylamino)propyl]-dimethylazanium is sourced from PubChem (CID 91111801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).