benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium

C20H34NO2+ — CID 2828562

IUPACbenzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium
SMILESCC1CC(C)(C)OC(C(C)(C)C[N+](C)(C)Cc2ccccc2)O1
InChIInChI=1S/C20H34NO2/c1-16-13-20(4,5)23-18(22-16)19(2,3)15-21(6,7)14-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3/q+1
InChIKeyYNHRDZNKRQDHKG-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.22
Rot. Bonds5

About benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium

benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium (PubChem CID 2828562) has the molecular formula C20H34NO2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium
PubChem CID2828562
Molecular FormulaC20H34NO2+
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Namebenzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium
SMILESCC1CC(C)(C)OC(C(C)(C)C[N+](C)(C)Cc2ccccc2)O1
InChIInChI=1S/C20H34NO2/c1-16-13-20(4,5)23-18(22-16)19(2,3)15-21(6,7)14-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3/q+1
InChIKeyYNHRDZNKRQDHKG-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium?
The IUPAC name of benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium (CID 2828562) is benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium?
The canonical SMILES for benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium is CC1CC(C)(C)OC(C(C)(C)C[N+](C)(C)Cc2ccccc2)O1.
What is the InChIKey of benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium?
The InChIKey is YNHRDZNKRQDHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO2/c1-16-13-20(4,5)23-18(22-16)19(2,3)15-21(6,7)14-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3/q+1.
What are the key properties of benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium?
benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium has a molecular weight of 320.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium is sourced from PubChem (CID 2828562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).