4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol

C14H23N2O+ — CID 129256912

IUPAC4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol
SMILESCC[N+]1(C)CCCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C14H22N2O/c1-3-16(2)11-4-9-15(10-12-16)13-5-7-14(17)8-6-13/h5-8H,3-4,9-12H2,1-2H3/p+1
InChIKeyYTWOIBCVQALPNG-UHFFFAOYSA-O
MW235.35 g/mol
LogP2.07
Rot. Bonds2

About 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol

4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol (PubChem CID 129256912) has the molecular formula C14H23N2O+ and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol.

Molecular Properties

Compound Name4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol
PubChem CID129256912
Molecular FormulaC14H23N2O+
Molecular Weight235.35 g/mol
Exact Mass235.18
IUPAC Name4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol
SMILESCC[N+]1(C)CCCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C14H22N2O/c1-3-16(2)11-4-9-15(10-12-16)13-5-7-14(17)8-6-13/h5-8H,3-4,9-12H2,1-2H3/p+1
InChIKeyYTWOIBCVQALPNG-UHFFFAOYSA-O
XLogP2.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
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 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol?
The IUPAC name of 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol (CID 129256912) is 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol.
What is the SMILES notation for 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol?
The canonical SMILES for 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol is CC[N+]1(C)CCCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol?
The InChIKey is YTWOIBCVQALPNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O/c1-3-16(2)11-4-9-15(10-12-16)13-5-7-14(17)8-6-13/h5-8H,3-4,9-12H2,1-2H3/p+1.
What are the key properties of 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol?
4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol has a molecular weight of 235.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol is sourced from PubChem (CID 129256912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).