1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane

C50H64N2O6S2 — CID 161203732

IUPAC1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane
SMILESCCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O.CCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.S.S
InChIInChI=1S/C20H14O2.2C15H23NO2.2H2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;2*1-3-7-13(10-15(17)18)11-16-12(2)14-8-5-4-6-9-14;;/h1-12,21-22H;2*4-6,8-9,12-13,16H,3,7,10-11H2,1-2H3,(H,17,18);2*1H2/t;2*12-,13-;;/m.00../s1
InChIKeyUVIBRIUGVARTPJ-OKCKVNNJSA-N
MW853.20 g/mol
LogP11.75
Rot. Bonds17

About 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane

1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane (PubChem CID 161203732) has the molecular formula C50H64N2O6S2 and a molecular weight of 853.20 g/mol. Its IUPAC name is 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane.

Molecular Properties

Compound Name1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane
PubChem CID161203732
Molecular FormulaC50H64N2O6S2
Molecular Weight853.20 g/mol
Exact Mass852.42
IUPAC Name1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane
SMILESCCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O.CCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.S.S
InChIInChI=1S/C20H14O2.2C15H23NO2.2H2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;2*1-3-7-13(10-15(17)18)11-16-12(2)14-8-5-4-6-9-14;;/h1-12,21-22H;2*4-6,8-9,12-13,16H,3,7,10-11H2,1-2H3,(H,17,18);2*1H2/t;2*12-,13-;;/m.00../s1
InChIKeyUVIBRIUGVARTPJ-OKCKVNNJSA-N
XLogP11.75
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.20
LogP ≤ 511.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
(4S)-4-[[[(1R)-1-phenylethyl]amino]methyl]hept-1-en-2-ol
CID 90132701
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
(3R)-3-(hydroxymethyl)-N-[(1S)-1-phenylethyl]hexanamide
CID 154648376
3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid
CID 54399846
N-pentan-2-yl-2-(1-phenylethylamino)acetamide
CID 60684136
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);hexakis(propan-2-ol);titanium
CID 134903058
2-ethyl-N-(1-phenylethyl)butan-1-amine
CID 43177121
diphenylarsorylbenzene;gadolinium(3+);1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 11468369
bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);bis(propan-2-ol);titanium;hydrate
CID 11764266
1-[2-[[(1S)-1-phenylethyl]carbamoyl]naphthalen-1-yl]naphthalene-2-carboxylic acid
CID 14340492
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane?
The IUPAC name of 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane (CID 161203732) is 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane.
What is the SMILES notation for 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane?
The canonical SMILES for 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane is CCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O.CCC[C@H](CN[C@@H](C)c1ccccc1)CC(=O)O.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.S.S.
What is the InChIKey of 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane?
The InChIKey is UVIBRIUGVARTPJ-OKCKVNNJSA-N. The full InChI is InChI=1S/C20H14O2.2C15H23NO2.2H2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;2*1-3-7-13(10-15(17)18)11-16-12(2)14-8-5-4-6-9-14;;/h1-12,21-22H;2*4-6,8-9,12-13,16H,3,7,10-11H2,1-2H3,(H,17,18);2*1H2/t;2*12-,13-;;/m.00../s1.
What are the key properties of 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane?
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane has a molecular weight of 853.20 g/mol, XLogP of 11.75, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane is sourced from PubChem (CID 161203732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).