dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride

C33H54ClNO2 — CID 6365406

IUPACdimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C33H54NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-33(35)36-28-27-34(2,3)29-31-24-21-23-30-22-19-20-25-32(30)31;/h19-25H,4-18,26-29H2,1-3H3;1H/q+1;/p-1
InChIKeyBGFGTJZIHQTXHZ-UHFFFAOYSA-M
MW532.25 g/mol
LogP6.22
Rot. Bonds21

About dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride

dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride (PubChem CID 6365406) has the molecular formula C33H54ClNO2 and a molecular weight of 532.25 g/mol. Its IUPAC name is dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride
PubChem CID6365406
Molecular FormulaC33H54ClNO2
Molecular Weight532.25 g/mol
Exact Mass531.38
IUPAC Namedimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C33H54NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-33(35)36-28-27-34(2,3)29-31-24-21-23-30-22-19-20-25-32(30)31;/h19-25H,4-18,26-29H2,1-3H3;1H/q+1;/p-1
InChIKeyBGFGTJZIHQTXHZ-UHFFFAOYSA-M
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.25
LogP ≤ 56.22
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 dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride?
The IUPAC name of dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride (CID 6365406) is dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride.
What is the SMILES notation for dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride?
The canonical SMILES for dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride is CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cccc2ccccc12.[Cl-].
What is the InChIKey of dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride?
The InChIKey is BGFGTJZIHQTXHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H54NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-33(35)36-28-27-34(2,3)29-31-24-21-23-30-22-19-20-25-32(30)31;/h19-25H,4-18,26-29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride?
dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride has a molecular weight of 532.25 g/mol, XLogP of 6.22, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(naphthalen-1-ylmethyl)-(2-octadecanoyloxyethyl)azanium chloride is sourced from PubChem (CID 6365406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).