benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium

C22H38NO2+ — CID 4595868

IUPACbenzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium
SMILESCCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1
InChIKeyWHJNEXRQUQOSGB-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.34
Rot. Bonds13

About benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium

benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium (PubChem CID 4595868) has the molecular formula C22H38NO2+ and a molecular weight of 348.55 g/mol. Its IUPAC name is benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium
PubChem CID4595868
Molecular FormulaC22H38NO2+
Molecular Weight348.55 g/mol
Exact Mass348.29
IUPAC Namebenzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium
SMILESCCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1
InChIKeyWHJNEXRQUQOSGB-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium?
The IUPAC name of benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium (CID 4595868) is benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium.
What is the SMILES notation for benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium?
The canonical SMILES for benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium is CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium?
The InChIKey is WHJNEXRQUQOSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1.
What are the key properties of benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium?
benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium has a molecular weight of 348.55 g/mol, XLogP of 5.34, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1-methoxy-1-oxododecan-2-yl)-dimethylazanium is sourced from PubChem (CID 4595868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).