2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide

C24H45I2N3 — CID 24833666

IUPAC2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CCN(CC[N+](C)(CC)CC)C1CCc2ccccc2C1.[I-].[I-]
InChIInChI=1S/C24H45N3.2HI/c1-7-26(5,8-2)19-17-25(18-20-27(6,9-3)10-4)24-16-15-22-13-11-12-14-23(22)21-24;;/h11-14,24H,7-10,15-21H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyGJBSGTZEYXVKID-UHFFFAOYSA-L
MW629.45 g/mol
LogP-2.17
Rot. Bonds11

About 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide

2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide (PubChem CID 24833666) has the molecular formula C24H45I2N3 and a molecular weight of 629.45 g/mol. Its IUPAC name is 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide.

Molecular Properties

Compound Name2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide
PubChem CID24833666
Molecular FormulaC24H45I2N3
Molecular Weight629.45 g/mol
Exact Mass629.17
IUPAC Name2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CCN(CC[N+](C)(CC)CC)C1CCc2ccccc2C1.[I-].[I-]
InChIInChI=1S/C24H45N3.2HI/c1-7-26(5,8-2)19-17-25(18-20-27(6,9-3)10-4)24-16-15-22-13-11-12-14-23(22)21-24;;/h11-14,24H,7-10,15-21H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyGJBSGTZEYXVKID-UHFFFAOYSA-L
XLogP-2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.45
LogP ≤ 5-2.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide?
The IUPAC name of 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide (CID 24833666) is 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide.
What is the SMILES notation for 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide?
The canonical SMILES for 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide is CC[N+](C)(CC)CCN(CC[N+](C)(CC)CC)C1CCc2ccccc2C1.[I-].[I-].
What is the InChIKey of 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide?
The InChIKey is GJBSGTZEYXVKID-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H45N3.2HI/c1-7-26(5,8-2)19-17-25(18-20-27(6,9-3)10-4)24-16-15-22-13-11-12-14-23(22)21-24;;/h11-14,24H,7-10,15-21H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide?
2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide has a molecular weight of 629.45 g/mol, XLogP of -2.17, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[diethyl(methyl)azaniumyl]ethyl-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl-diethyl-methylazanium diiodide is sourced from PubChem (CID 24833666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).