bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride

C25H38ClNO — CID 88842896

IUPACbis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride
SMILESCC(C)C[N+](CC(C)C)(C(C)Oc1ccccc1)C(C)(C)c1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO.ClH/c1-20(2)18-26(19-21(3)4,22(5)27-24-16-12-9-13-17-24)25(6,7)23-14-10-8-11-15-23;/h8-17,20-22H,18-19H2,1-7H3;1H/q+1;/p-1
InChIKeyUHYXDYHRIOJFOQ-UHFFFAOYSA-M
MW404.04 g/mol
LogP3.48
Rot. Bonds9

About bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride

bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride (PubChem CID 88842896) has the molecular formula C25H38ClNO and a molecular weight of 404.04 g/mol. Its IUPAC name is bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Namebis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride
PubChem CID88842896
Molecular FormulaC25H38ClNO
Molecular Weight404.04 g/mol
Exact Mass403.26
IUPAC Namebis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride
SMILESCC(C)C[N+](CC(C)C)(C(C)Oc1ccccc1)C(C)(C)c1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO.ClH/c1-20(2)18-26(19-21(3)4,22(5)27-24-16-12-9-13-17-24)25(6,7)23-14-10-8-11-15-23;/h8-17,20-22H,18-19H2,1-7H3;1H/q+1;/p-1
InChIKeyUHYXDYHRIOJFOQ-UHFFFAOYSA-M
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.04
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride?
The IUPAC name of bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride (CID 88842896) is bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride is CC(C)C[N+](CC(C)C)(C(C)Oc1ccccc1)C(C)(C)c1ccccc1.[Cl-].
What is the InChIKey of bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride?
The InChIKey is UHYXDYHRIOJFOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38NO.ClH/c1-20(2)18-26(19-21(3)4,22(5)27-24-16-12-9-13-17-24)25(6,7)23-14-10-8-11-15-23;/h8-17,20-22H,18-19H2,1-7H3;1H/q+1;/p-1.
What are the key properties of bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride?
bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride has a molecular weight of 404.04 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 88842896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).