[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium

C23H34NO+ — CID 20774440

IUPAC[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
SMILESCc1cccc([C@@H](CC[N+](C)(C(C)C)C(C)C)c2ccccc2)c1O
InChIInChI=1S/C23H33NO/c1-17(2)24(6,18(3)4)16-15-21(20-12-8-7-9-13-20)22-14-10-11-19(5)23(22)25/h7-14,17-18,21H,15-16H2,1-6H3/p+1/t21-/m0/s1
InChIKeyJRDGNPNVEOIITE-NRFANRHFSA-O
MW340.53 g/mol
LogP5.49
Rot. Bonds7

About [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium

[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium (PubChem CID 20774440) has the molecular formula C23H34NO+ and a molecular weight of 340.53 g/mol. Its IUPAC name is [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
PubChem CID20774440
Molecular FormulaC23H34NO+
Molecular Weight340.53 g/mol
Exact Mass340.26
IUPAC Name[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
SMILESCc1cccc([C@@H](CC[N+](C)(C(C)C)C(C)C)c2ccccc2)c1O
InChIInChI=1S/C23H33NO/c1-17(2)24(6,18(3)4)16-15-21(20-12-8-7-9-13-20)22-14-10-11-19(5)23(22)25/h7-14,17-18,21H,15-16H2,1-6H3/p+1/t21-/m0/s1
InChIKeyJRDGNPNVEOIITE-NRFANRHFSA-O
XLogP5.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(1-phenylpropyl)phenol
CID 123572881
[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10203666
[(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10140902
[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10116329
2-benzhydryl-6-methylphenol
CID 154120751
1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium
CID 163771935
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
3-(1,3-diphenylpropyl)benzene-1,2-diol
CID 54385073
2-[(2-hydroxy-3-methylphenyl)-(2-hydroxyphenyl)methyl]-6-methylphenol
CID 141022269
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
2-methyl-6-(2-methylhexan-3-yl)phenol
CID 69129229
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The IUPAC name of [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium (CID 20774440) is [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The canonical SMILES for [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium is Cc1cccc([C@@H](CC[N+](C)(C(C)C)C(C)C)c2ccccc2)c1O.
What is the InChIKey of [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The InChIKey is JRDGNPNVEOIITE-NRFANRHFSA-O. The full InChI is InChI=1S/C23H33NO/c1-17(2)24(6,18(3)4)16-15-21(20-12-8-7-9-13-20)22-14-10-11-19(5)23(22)25/h7-14,17-18,21H,15-16H2,1-6H3/p+1/t21-/m0/s1.
What are the key properties of [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium has a molecular weight of 340.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 20774440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).