diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium

C25H38NO2+ — CID 18768

IUPACdiethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium
SMILESCC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C25H38NO2/c1-4-26(3,5-2)15-17-27-20-21(19-24-13-9-16-28-24)18-23-12-8-11-22-10-6-7-14-25(22)23/h6-8,10-12,14,21,24H,4-5,9,13,15-20H2,1-3H3/q+1
InChIKeyJJYFGCMZUABGIG-UHFFFAOYSA-N
MW384.58 g/mol
LogP5.07
Rot. Bonds11

About diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium

diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium (PubChem CID 18768) has the molecular formula C25H38NO2+ and a molecular weight of 384.58 g/mol. Its IUPAC name is diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium
PubChem CID18768
Molecular FormulaC25H38NO2+
Molecular Weight384.58 g/mol
Exact Mass384.29
IUPAC Namediethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium
SMILESCC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C25H38NO2/c1-4-26(3,5-2)15-17-27-20-21(19-24-13-9-16-28-24)18-23-12-8-11-22-10-6-7-14-25(22)23/h6-8,10-12,14,21,24H,4-5,9,13,15-20H2,1-3H3/q+1
InChIKeyJJYFGCMZUABGIG-UHFFFAOYSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 55.07
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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Related Compounds

Naftidrofuryl
CID 4417
2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2S)-oxolan-2-yl]propanoate
CID 6604457
2-(Diethylamino)ethyl tetrahydro-alpha-(2-naphthylmethyl)furan-2-propionate
CID 6451714
Ammonium, (2-(2-(1-naphthylmethyl)-3-(tetrahydro-2-furyl)propoxy)ethyl)trimethyl-, iodide
CID 18540
Ammonium, diethylmethyl(2-(3-(1-naphthyl)-2-(tetrahydrofurfuryl)propoxy)ethyl)-, iodide
CID 18767
2-Furanpropanethiol, tetrahydro-S-(2-morpholinoethyl)-beta-(1-naphthyl)-
CID 39474
Piperidine, 1-(2-(3-(1-naphthyl)-2-(tetrahydrofurfuryl)propoxy)ethyl)-, phosphate (1:1)
CID 201078
Morpholine, 4-(2-(2-(1-naphthylmethyl)-3-(tetrahydro-2-furyl)propoxy)ethyl)-, oxalate (1:1)
CID 201082
Triethylamine, 2-(2-(1-naphthyl)-4-pentenyloxy)-, phosphate
CID 201785
Ammonium, (2-(2-(1-naphthyl)-4-hexenyloxy)ethyl)trimethyl-, iodide
CID 6433432
Triethylamine, 2-(2-(1-naphthyl)-4-hexenyloxy)-
CID 6444456
Pyrrolidinium, 1-methyl-1-(2-(2-(1-naphthyl)-4-hexenyloxy)ethyl)-, iodide
CID 6444540

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium?
The IUPAC name of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium (CID 18768) is diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium is CC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1.
What is the InChIKey of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium?
The InChIKey is JJYFGCMZUABGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NO2/c1-4-26(3,5-2)15-17-27-20-21(19-24-13-9-16-28-24)18-23-12-8-11-22-10-6-7-14-25(22)23/h6-8,10-12,14,21,24H,4-5,9,13,15-20H2,1-3H3/q+1.
What are the key properties of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium?
diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium has a molecular weight of 384.58 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium is sourced from PubChem (CID 18768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).