2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate

C21H43NO3 — CID 139977315

IUPAC2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate
SMILESCCCCCCCCCCCCOCCCCC(C)(C(=O)[O-])[NH+](C)C
InChIInChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-15-18-25-19-16-14-17-21(2,20(23)24)22(3)4/h5-19H2,1-4H3,(H,23,24)
InChIKeyKSAFGXVSKHVVOZ-UHFFFAOYSA-N
MW357.58 g/mol
LogP2.75
Rot. Bonds18

About 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate

2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate (PubChem CID 139977315) has the molecular formula C21H43NO3 and a molecular weight of 357.58 g/mol. Its IUPAC name is 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate.

Molecular Properties

Compound Name2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate
PubChem CID139977315
Molecular FormulaC21H43NO3
Molecular Weight357.58 g/mol
Exact Mass357.32
IUPAC Name2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate
SMILESCCCCCCCCCCCCOCCCCC(C)(C(=O)[O-])[NH+](C)C
InChIInChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-15-18-25-19-16-14-17-21(2,20(23)24)22(3)4/h5-19H2,1-4H3,(H,23,24)
InChIKeyKSAFGXVSKHVVOZ-UHFFFAOYSA-N
XLogP2.75
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
sodium;1-decoxydecane;acetate
CID 154928791
6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
CID 140886143
1-(5,5-dimethylhexoxy)octadecane
CID 172523117
1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione
CID 174434292
2-hexyl-2-methylpentadecanoate
CID 57350898
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate?
The IUPAC name of 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate (CID 139977315) is 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate.
What is the SMILES notation for 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate?
The canonical SMILES for 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate is CCCCCCCCCCCCOCCCCC(C)(C(=O)[O-])[NH+](C)C.
What is the InChIKey of 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate?
The InChIKey is KSAFGXVSKHVVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-15-18-25-19-16-14-17-21(2,20(23)24)22(3)4/h5-19H2,1-4H3,(H,23,24).
What are the key properties of 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate?
2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate has a molecular weight of 357.58 g/mol, XLogP of 2.75, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate is sourced from PubChem (CID 139977315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).