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

C25H38INO2 — CID 18767

IUPACdiethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1.[I-]
InChIInChI=1S/C25H38NO2.HI/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;1H/q+1;/p-1
InChIKeyUZHQIGHJUKLCKL-UHFFFAOYSA-M
MW511.49 g/mol
LogP2.07
Rot. Bonds11

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

diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide (PubChem CID 18767) has the molecular formula C25H38INO2 and a molecular weight of 511.49 g/mol. Its IUPAC name is diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide
PubChem CID18767
Molecular FormulaC25H38INO2
Molecular Weight511.49 g/mol
Exact Mass511.19
IUPAC Namediethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1.[I-]
InChIInChI=1S/C25H38NO2.HI/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;1H/q+1;/p-1
InChIKeyUZHQIGHJUKLCKL-UHFFFAOYSA-M
XLogP2.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide?
The IUPAC name of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide (CID 18767) is diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide.
What is the SMILES notation for diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide?
The canonical SMILES for diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide is CC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1.[I-].
What is the InChIKey of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide?
The InChIKey is UZHQIGHJUKLCKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38NO2.HI/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;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide?
diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium iodide has a molecular weight of 511.49 g/mol, XLogP of 2.07, 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 iodide is sourced from PubChem (CID 18767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).