[2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium

C22H32NO+ — CID 6620693

IUPAC[2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium
SMILESCc1ccc(C(OCC(C)(C)C[N+](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H32NO/c1-18-12-14-20(15-13-18)21(19-10-8-7-9-11-19)24-17-22(2,3)16-23(4,5)6/h7-15,21H,16-17H2,1-6H3/q+1
InChIKeyKVCBXTIXYHRCSQ-UHFFFAOYSA-N
MW326.50 g/mol
LogP4.83
Rot. Bonds7

About [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium

[2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium (PubChem CID 6620693) has the molecular formula C22H32NO+ and a molecular weight of 326.50 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium
PubChem CID6620693
Molecular FormulaC22H32NO+
Molecular Weight326.50 g/mol
Exact Mass326.25
IUPAC Name[2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium
SMILESCc1ccc(C(OCC(C)(C)C[N+](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H32NO/c1-18-12-14-20(15-13-18)21(19-10-8-7-9-11-19)24-17-22(2,3)16-23(4,5)6/h7-15,21H,16-17H2,1-6H3/q+1
InChIKeyKVCBXTIXYHRCSQ-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium?
The IUPAC name of [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium (CID 6620693) is [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium.
What is the SMILES notation for [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium?
The canonical SMILES for [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium is Cc1ccc(C(OCC(C)(C)C[N+](C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium?
The InChIKey is KVCBXTIXYHRCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO/c1-18-12-14-20(15-13-18)21(19-10-8-7-9-11-19)24-17-22(2,3)16-23(4,5)6/h7-15,21H,16-17H2,1-6H3/q+1.
What are the key properties of [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium?
[2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium has a molecular weight of 326.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(4-methylphenyl)-phenylmethoxy]propyl]-trimethylazanium is sourced from PubChem (CID 6620693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).