(1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol

C28H32N2O4+2 — CID 7231462

IUPAC(1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol
SMILESO[C@@H](C[NH+]1CC[NH+]([C@@H](O)COc2cccc3ccccc23)CC1)Oc1cccc2ccccc12
InChIInChI=1S/C28H30N2O4/c31-27(20-33-25-13-5-9-21-7-1-3-11-23(21)25)30-17-15-29(16-18-30)19-28(32)34-26-14-6-10-22-8-2-4-12-24(22)26/h1-14,27-28,31-32H,15-20H2/p+2/t27-,28+/m0/s1
InChIKeyIBBWUMPSGLGEJG-WUFINQPMSA-P
MW460.57 g/mol
LogP0.87
Rot. Bonds8

About (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol

(1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol (PubChem CID 7231462) has the molecular formula C28H32N2O4+2 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol.

Molecular Properties

Compound Name(1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol
PubChem CID7231462
Molecular FormulaC28H32N2O4+2
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol
SMILESO[C@@H](C[NH+]1CC[NH+]([C@@H](O)COc2cccc3ccccc23)CC1)Oc1cccc2ccccc12
InChIInChI=1S/C28H30N2O4/c31-27(20-33-25-13-5-9-21-7-1-3-11-23(21)25)30-17-15-29(16-18-30)19-28(32)34-26-14-6-10-22-8-2-4-12-24(22)26/h1-14,27-28,31-32H,15-20H2/p+2/t27-,28+/m0/s1
InChIKeyIBBWUMPSGLGEJG-WUFINQPMSA-P
XLogP0.87
TPSA67.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
1-(1-naphthalen-1-yloxypropan-2-yloxy)naphthalene
CID 67649919
1-cyclopentyl-3-naphthalen-1-yloxypropan-2-ol
CID 103160605
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
CID 21238595
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid
CID 110182843
1-cyclopentyl-2-naphthalen-1-yloxyethanol
CID 104753513
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-(benzenesulfinyl)-3-naphthalen-1-yloxypropan-2-ol
CID 102321600
benzene;naphthalen-1-yloxymethanol
CID 70447137
1-naphthalen-1-yloxy-4-(propan-2-ylamino)butan-2-ol;hydrochloride
CID 13120361

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol?
The IUPAC name of (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol (CID 7231462) is (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol.
What is the SMILES notation for (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol?
The canonical SMILES for (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol is O[C@@H](C[NH+]1CC[NH+]([C@@H](O)COc2cccc3ccccc23)CC1)Oc1cccc2ccccc12.
What is the InChIKey of (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol?
The InChIKey is IBBWUMPSGLGEJG-WUFINQPMSA-P. The full InChI is InChI=1S/C28H30N2O4/c31-27(20-33-25-13-5-9-21-7-1-3-11-23(21)25)30-17-15-29(16-18-30)19-28(32)34-26-14-6-10-22-8-2-4-12-24(22)26/h1-14,27-28,31-32H,15-20H2/p+2/t27-,28+/m0/s1.
What are the key properties of (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol?
(1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol has a molecular weight of 460.57 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[(1S)-1-hydroxy-2-naphthalen-1-yloxyethyl]piperazine-1,4-diium-1-yl]-1-naphthalen-1-yloxyethanol is sourced from PubChem (CID 7231462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).