tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium

C18H41N2+ — CID 20781761

IUPACtris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium
SMILESCC(C)CNCC[N+](CC(C)C)(CC(C)C)CC(C)C
InChIInChI=1S/C18H41N2/c1-15(2)11-19-9-10-20(12-16(3)4,13-17(5)6)14-18(7)8/h15-19H,9-14H2,1-8H3/q+1
InChIKeyXCCRMRWVJXNLNC-UHFFFAOYSA-N
MW285.54 g/mol
LogP4.02
Rot. Bonds11

About tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium

tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium (PubChem CID 20781761) has the molecular formula C18H41N2+ and a molecular weight of 285.54 g/mol. Its IUPAC name is tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium.

Molecular Properties

Compound Nametris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium
PubChem CID20781761
Molecular FormulaC18H41N2+
Molecular Weight285.54 g/mol
Exact Mass285.33
IUPAC Nametris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium
SMILESCC(C)CNCC[N+](CC(C)C)(CC(C)C)CC(C)C
InChIInChI=1S/C18H41N2/c1-15(2)11-19-9-10-20(12-16(3)4,13-17(5)6)14-18(7)8/h15-19H,9-14H2,1-8H3/q+1
InChIKeyXCCRMRWVJXNLNC-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium?
The IUPAC name of tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium (CID 20781761) is tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium.
What is the SMILES notation for tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium?
The canonical SMILES for tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium is CC(C)CNCC[N+](CC(C)C)(CC(C)C)CC(C)C.
What is the InChIKey of tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium?
The InChIKey is XCCRMRWVJXNLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N2/c1-15(2)11-19-9-10-20(12-16(3)4,13-17(5)6)14-18(7)8/h15-19H,9-14H2,1-8H3/q+1.
What are the key properties of tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium?
tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium has a molecular weight of 285.54 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpropyl)-[2-(2-methylpropylamino)ethyl]azanium is sourced from PubChem (CID 20781761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).