dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide

C20H40BrNO — CID 172773713

IUPACdodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
SMILESC=CC(=O)CCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C20H40NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-18-21(3,4)19-16-17-20(22)6-2;/h6H,2,5,7-19H2,1,3-4H3;1H/q+1;/p-1
InChIKeyNHNQBWRXVBIKMP-UHFFFAOYSA-M
MW390.45 g/mol
LogP2.52
Rot. Bonds16

About dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide

dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide (PubChem CID 172773713) has the molecular formula C20H40BrNO and a molecular weight of 390.45 g/mol. Its IUPAC name is dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide.

Molecular Properties

Compound Namedodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
PubChem CID172773713
Molecular FormulaC20H40BrNO
Molecular Weight390.45 g/mol
Exact Mass389.23
IUPAC Namedodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
SMILESC=CC(=O)CCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C20H40NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-18-21(3,4)19-16-17-20(22)6-2;/h6H,2,5,7-19H2,1,3-4H3;1H/q+1;/p-1
InChIKeyNHNQBWRXVBIKMP-UHFFFAOYSA-M
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide?
The IUPAC name of dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide (CID 172773713) is dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide.
What is the SMILES notation for dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide?
The canonical SMILES for dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide is C=CC(=O)CCC[N+](C)(C)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide?
The InChIKey is NHNQBWRXVBIKMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-18-21(3,4)19-16-17-20(22)6-2;/h6H,2,5,7-19H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide?
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide has a molecular weight of 390.45 g/mol, XLogP of 2.52, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide is sourced from PubChem (CID 172773713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).