1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium

C28H38N2O6+2 — CID 14913714

IUPAC1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCO3)cc2)cc1)CC1OCCO1
InChIInChI=1S/C28H38N2O6/c1-29(2,19-27-33-13-14-34-27)17-25(31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)26(32)18-30(3,4)20-28-35-15-16-36-28/h5-12,27-28H,13-20H2,1-4H3/q+2
InChIKeyKINWZQQPZDGOFV-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.62
Rot. Bonds11

About 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium

1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (PubChem CID 14913714) has the molecular formula C28H38N2O6+2 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
PubChem CID14913714
Molecular FormulaC28H38N2O6+2
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCO3)cc2)cc1)CC1OCCO1
InChIInChI=1S/C28H38N2O6/c1-29(2,19-27-33-13-14-34-27)17-25(31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)26(32)18-30(3,4)20-28-35-15-16-36-28/h5-12,27-28H,13-20H2,1-4H3/q+2
InChIKeyKINWZQQPZDGOFV-UHFFFAOYSA-N
XLogP2.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (CID 14913714) is 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCO3)cc2)cc1)CC1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The InChIKey is KINWZQQPZDGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-29(2,19-27-33-13-14-34-27)17-25(31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)26(32)18-30(3,4)20-28-35-15-16-36-28/h5-12,27-28H,13-20H2,1-4H3/q+2.
What are the key properties of 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium has a molecular weight of 498.62 g/mol, XLogP of 2.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxolan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 14913714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).