[5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium

C24H47N3+2 — CID 143380744

IUPAC[5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium
SMILESCCN(CC)Cc1cc(C[N+](C)(CC)CC)c(C)c(C[N+](C)(CC)CC)c1
InChIInChI=1S/C24H47N3/c1-10-25(11-2)18-22-16-23(19-26(8,12-3)13-4)21(7)24(17-22)20-27(9,14-5)15-6/h16-17H,10-15,18-20H2,1-9H3/q+2
InChIKeyRTMIFSWKMRQJDY-UHFFFAOYSA-N
MW377.66 g/mol
LogP4.81
Rot. Bonds12

About [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium

[5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium (PubChem CID 143380744) has the molecular formula C24H47N3+2 and a molecular weight of 377.66 g/mol. Its IUPAC name is [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium.

Molecular Properties

Compound Name[5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium
PubChem CID143380744
Molecular FormulaC24H47N3+2
Molecular Weight377.66 g/mol
Exact Mass377.38
IUPAC Name[5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium
SMILESCCN(CC)Cc1cc(C[N+](C)(CC)CC)c(C)c(C[N+](C)(CC)CC)c1
InChIInChI=1S/C24H47N3/c1-10-25(11-2)18-22-16-23(19-26(8,12-3)13-4)21(7)24(17-22)20-27(9,14-5)15-6/h16-17H,10-15,18-20H2,1-9H3/q+2
InChIKeyRTMIFSWKMRQJDY-UHFFFAOYSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium?
The IUPAC name of [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium (CID 143380744) is [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium.
What is the SMILES notation for [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium?
The canonical SMILES for [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium is CCN(CC)Cc1cc(C[N+](C)(CC)CC)c(C)c(C[N+](C)(CC)CC)c1.
What is the InChIKey of [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium?
The InChIKey is RTMIFSWKMRQJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3/c1-10-25(11-2)18-22-16-23(19-26(8,12-3)13-4)21(7)24(17-22)20-27(9,14-5)15-6/h16-17H,10-15,18-20H2,1-9H3/q+2.
What are the key properties of [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium?
[5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium has a molecular weight of 377.66 g/mol, XLogP of 4.81, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylaminomethyl)-3-[[diethyl(methyl)azaniumyl]methyl]-2-methylphenyl]methyl-diethyl-methylazanium is sourced from PubChem (CID 143380744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).