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

C30H42N2O6+2 — CID 3078972

IUPAC1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1
InChIInChI=1S/C30H42N2O6/c1-31(2,21-29-35-15-5-16-36-29)19-27(33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(34)20-32(3,4)22-30-37-17-6-18-38-30/h7-14,29-30H,5-6,15-22H2,1-4H3/q+2
InChIKeyMKERTDKHCXSNQX-UHFFFAOYSA-N
MW526.67 g/mol
LogP3.40
Rot. Bonds11

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

1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (PubChem CID 3078972) has the molecular formula C30H42N2O6+2 and a molecular weight of 526.67 g/mol. Its IUPAC name is 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
PubChem CID3078972
Molecular FormulaC30H42N2O6+2
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Name1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1
InChIInChI=1S/C30H42N2O6/c1-31(2,21-29-35-15-5-16-36-29)19-27(33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(34)20-32(3,4)22-30-37-17-6-18-38-30/h7-14,29-30H,5-6,15-22H2,1-4H3/q+2
InChIKeyMKERTDKHCXSNQX-UHFFFAOYSA-N
XLogP3.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 53.40
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-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (CID 3078972) is 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1.
What is the InChIKey of 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The InChIKey is MKERTDKHCXSNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-31(2,21-29-35-15-5-16-36-29)19-27(33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(34)20-32(3,4)22-30-37-17-6-18-38-30/h7-14,29-30H,5-6,15-22H2,1-4H3/q+2.
What are the key properties of 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium has a molecular weight of 526.67 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 3078972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).