[(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride

C18H23ClNO3+ — CID 158550374

IUPAC[(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride
SMILESCl.[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C18H21NO3.ClH/c19-17(12-14-6-10-16(21)11-7-14)18(22)3-1-2-13-4-8-15(20)9-5-13;/h4-11,17,20-21H,1-3,12,19H2;1H/p+1/t17-;/m0./s1
InChIKeyQBVIWGKVGGOTJA-LMOVPXPDSA-O
MW336.84 g/mol
LogP2.26
Rot. Bonds7

About [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride

[(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride (PubChem CID 158550374) has the molecular formula C18H23ClNO3+ and a molecular weight of 336.84 g/mol. Its IUPAC name is [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride.

Molecular Properties

Compound Name[(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride
PubChem CID158550374
Molecular FormulaC18H23ClNO3+
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name[(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride
SMILESCl.[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C18H21NO3.ClH/c19-17(12-14-6-10-16(21)11-7-14)18(22)3-1-2-13-4-8-15(20)9-5-13;/h4-11,17,20-21H,1-3,12,19H2;1H/p+1/t17-;/m0./s1
InChIKeyQBVIWGKVGGOTJA-LMOVPXPDSA-O
XLogP2.26
TPSA85.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 6950158
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 4052014
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
(2S)-2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one;hydrochloride
CID 67808775
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
CID 139668760
(2S)-2-hydroxy-5-(4-hydroxyphenyl)pentanoic acid
CID 139906283
sodium 15-(4-hydroxyphenyl)pentadecanoate
CID 23710314

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride?
The IUPAC name of [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride (CID 158550374) is [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride.
What is the SMILES notation for [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride?
The canonical SMILES for [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride is Cl.[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)CCCc1ccc(O)cc1.
What is the InChIKey of [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride?
The InChIKey is QBVIWGKVGGOTJA-LMOVPXPDSA-O. The full InChI is InChI=1S/C18H21NO3.ClH/c19-17(12-14-6-10-16(21)11-7-14)18(22)3-1-2-13-4-8-15(20)9-5-13;/h4-11,17,20-21H,1-3,12,19H2;1H/p+1/t17-;/m0./s1.
What are the key properties of [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride?
[(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,6-bis(4-hydroxyphenyl)-3-oxohexan-2-yl]azanium;hydrochloride is sourced from PubChem (CID 158550374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).