[4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium

C23H32N2O2+2 — CID 130261098

IUPAC[4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(CC1CO1)c1ccc(Cc2ccc([N+](C)(C)CC3CO3)cc2)cc1
InChIInChI=1S/C23H32N2O2/c1-24(2,14-22-16-26-22)20-9-5-18(6-10-20)13-19-7-11-21(12-8-19)25(3,4)15-23-17-27-23/h5-12,22-23H,13-17H2,1-4H3/q+2
InChIKeyCZCQTOWJTOCNSH-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.21
Rot. Bonds8

About [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium

[4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium (PubChem CID 130261098) has the molecular formula C23H32N2O2+2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Name[4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium
PubChem CID130261098
Molecular FormulaC23H32N2O2+2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name[4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(CC1CO1)c1ccc(Cc2ccc([N+](C)(C)CC3CO3)cc2)cc1
InChIInChI=1S/C23H32N2O2/c1-24(2,14-22-16-26-22)20-9-5-18(6-10-20)13-19-7-11-21(12-8-19)25(3,4)15-23-17-27-23/h5-12,22-23H,13-17H2,1-4H3/q+2
InChIKeyCZCQTOWJTOCNSH-UHFFFAOYSA-N
XLogP3.21
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium?
The IUPAC name of [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium (CID 130261098) is [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium is C[N+](C)(CC1CO1)c1ccc(Cc2ccc([N+](C)(C)CC3CO3)cc2)cc1.
What is the InChIKey of [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium?
The InChIKey is CZCQTOWJTOCNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-24(2,14-22-16-26-22)20-9-5-18(6-10-20)13-19-7-11-21(12-8-19)25(3,4)15-23-17-27-23/h5-12,22-23H,13-17H2,1-4H3/q+2.
What are the key properties of [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium?
[4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium has a molecular weight of 368.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[dimethyl(oxiran-2-ylmethyl)azaniumyl]phenyl]methyl]phenyl]-dimethyl-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 130261098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).