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

C20H34ClNO2 — CID 2828561

IUPACbenzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride
SMILESCC1CC(C)(C)OC(C(C)(C)C[N+](C)(C)Cc2ccccc2)O1.[Cl-]
InChIInChI=1S/C20H34NO2.ClH/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;1H/q+1;/p-1
InChIKeyVPBLCDAEGWHIAL-UHFFFAOYSA-M
MW355.95 g/mol
LogP1.22
Rot. Bonds5

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

benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride (PubChem CID 2828561) has the molecular formula C20H34ClNO2 and a molecular weight of 355.95 g/mol. Its IUPAC name is benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride
PubChem CID2828561
Molecular FormulaC20H34ClNO2
Molecular Weight355.95 g/mol
Exact Mass355.23
IUPAC Namebenzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride
SMILESCC1CC(C)(C)OC(C(C)(C)C[N+](C)(C)Cc2ccccc2)O1.[Cl-]
InChIInChI=1S/C20H34NO2.ClH/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;1H/q+1;/p-1
InChIKeyVPBLCDAEGWHIAL-UHFFFAOYSA-M
XLogP1.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.95
LogP ≤ 51.22
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 chloride?
The IUPAC name of benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride (CID 2828561) is benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride is CC1CC(C)(C)OC(C(C)(C)C[N+](C)(C)Cc2ccccc2)O1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride?
The InChIKey is VPBLCDAEGWHIAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34NO2.ClH/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;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride?
benzyl-dimethyl-[2-methyl-2-(4,4,6-trimethyl-1,3-dioxan-2-yl)propyl]azanium chloride has a molecular weight of 355.95 g/mol, XLogP of 1.22, 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 chloride is sourced from PubChem (CID 2828561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).