[4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium

C25H30N2O+2 — CID 58393197

IUPAC[4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium
SMILESC[N+]1(Cc2ccccc2)CCCC(Oc2ccc([NH2+]c3ccccc3)cc2)C1
InChIInChI=1S/C25H29N2O/c1-27(19-21-9-4-2-5-10-21)18-8-13-25(20-27)28-24-16-14-23(15-17-24)26-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3/q+1/p+1
InChIKeyRNLPDXGGXKJXDU-UHFFFAOYSA-O
MW374.53 g/mol
LogP4.40
Rot. Bonds6

About [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium

[4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium (PubChem CID 58393197) has the molecular formula C25H30N2O+2 and a molecular weight of 374.53 g/mol. Its IUPAC name is [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium.

Molecular Properties

Compound Name[4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium
PubChem CID58393197
Molecular FormulaC25H30N2O+2
Molecular Weight374.53 g/mol
Exact Mass374.23
IUPAC Name[4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium
SMILESC[N+]1(Cc2ccccc2)CCCC(Oc2ccc([NH2+]c3ccccc3)cc2)C1
InChIInChI=1S/C25H29N2O/c1-27(19-21-9-4-2-5-10-21)18-8-13-25(20-27)28-24-16-14-23(15-17-24)26-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3/q+1/p+1
InChIKeyRNLPDXGGXKJXDU-UHFFFAOYSA-O
XLogP4.40
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide
CID 129278550
1-benzyl-4-(1-benzyl-1-methylpyrrolidin-1-ium-3-yl)oxy-3,6-dihydro-2H-pyridine
CID 58393111
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
N-[(4-cyclopentyloxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839835
4-(4-benzylphenoxy)oxane
CID 142700383
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
CID 166930456
3-(4-benzylphenoxy)cyclohexan-1-ol
CID 79599479
(3R)-3-(4-benzylphenoxy)piperidine
CID 26191511
1-cyclohexyloxy-4-phenoxybenzene
CID 70600234
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium?
The IUPAC name of [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium (CID 58393197) is [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium.
What is the SMILES notation for [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium?
The canonical SMILES for [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium is C[N+]1(Cc2ccccc2)CCCC(Oc2ccc([NH2+]c3ccccc3)cc2)C1.
What is the InChIKey of [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium?
The InChIKey is RNLPDXGGXKJXDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N2O/c1-27(19-21-9-4-2-5-10-21)18-8-13-25(20-27)28-24-16-14-23(15-17-24)26-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3/q+1/p+1.
What are the key properties of [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium?
[4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium has a molecular weight of 374.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium is sourced from PubChem (CID 58393197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).