ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride

C16H28ClNO — CID 174465903

IUPACethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride
SMILESCCCCCOC(c1ccccc1)[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C16H28NO.ClH/c1-5-7-11-14-18-16(17(3,4)6-2)15-12-9-8-10-13-15;/h8-10,12-13,16H,5-7,11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyIXEPRFVUXMYDAR-UHFFFAOYSA-M
MW285.86 g/mol
LogP0.99
Rot. Bonds8

About ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride

ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride (PubChem CID 174465903) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride.

Molecular Properties

Compound Nameethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride
PubChem CID174465903
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC Nameethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride
SMILESCCCCCOC(c1ccccc1)[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C16H28NO.ClH/c1-5-7-11-14-18-16(17(3,4)6-2)15-12-9-8-10-13-15;/h8-10,12-13,16H,5-7,11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyIXEPRFVUXMYDAR-UHFFFAOYSA-M
XLogP0.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate
CID 87575810
[ethoxy(phenyl)methyl]-ethyl-dimethylazanium
CID 87407327
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155
1-pentoxypropylbenzene
CID 57033372
[chloro(pentoxy)methyl]benzene
CID 141305175
1-pentoxybutylbenzene
CID 173061669
1-pentoxyethylbenzene;hydrate
CID 174634303
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
nonoxy(phenyl)methanol
CID 70405769
1-dodecoxyhexylbenzene
CID 174774790

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride?
The IUPAC name of ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride (CID 174465903) is ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride.
What is the SMILES notation for ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride?
The canonical SMILES for ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride is CCCCCOC(c1ccccc1)[N+](C)(C)CC.[Cl-].
What is the InChIKey of ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride?
The InChIKey is IXEPRFVUXMYDAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO.ClH/c1-5-7-11-14-18-16(17(3,4)6-2)15-12-9-8-10-13-15;/h8-10,12-13,16H,5-7,11,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride?
ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride has a molecular weight of 285.86 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[pentoxy(phenyl)methyl]azanium chloride is sourced from PubChem (CID 174465903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).