(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride

C20H34Cl2N2O3 — CID 146118932

IUPAC(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
SMILESCN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1.Cl.Cl
InChIInChI=1S/C20H32N2O3.2ClH/c1-22(13-15-8-4-2-5-9-15)19-17(25-18(14-23)20(19)24)12-21-16-10-6-3-7-11-16;;/h2,4-5,8-9,16-21,23-24H,3,6-7,10-14H2,1H3;2*1H/t17-,18+,19-,20-;;/m1../s1
InChIKeyIUBGYJXUHXUQCM-YFSDSHNPSA-N
MW421.41 g/mol
LogP2.37
Rot. Bonds7

About (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride (PubChem CID 146118932) has the molecular formula C20H34Cl2N2O3 and a molecular weight of 421.41 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
PubChem CID146118932
Molecular FormulaC20H34Cl2N2O3
Molecular Weight421.41 g/mol
Exact Mass420.19
IUPAC Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
SMILESCN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1.Cl.Cl
InChIInChI=1S/C20H32N2O3.2ClH/c1-22(13-15-8-4-2-5-9-15)19-17(25-18(14-23)20(19)24)12-21-16-10-6-3-7-11-16;;/h2,4-5,8-9,16-21,23-24H,3,6-7,10-14H2,1H3;2*1H/t17-,18+,19-,20-;;/m1../s1
InChIKeyIUBGYJXUHXUQCM-YFSDSHNPSA-N
XLogP2.37
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride?
The IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride (CID 146118932) is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride.
What is the SMILES notation for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride?
The canonical SMILES for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride is CN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1.Cl.Cl.
What is the InChIKey of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride?
The InChIKey is IUBGYJXUHXUQCM-YFSDSHNPSA-N. The full InChI is InChI=1S/C20H32N2O3.2ClH/c1-22(13-15-8-4-2-5-9-15)19-17(25-18(14-23)20(19)24)12-21-16-10-6-3-7-11-16;;/h2,4-5,8-9,16-21,23-24H,3,6-7,10-14H2,1H3;2*1H/t17-,18+,19-,20-;;/m1../s1.
What are the key properties of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride?
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride has a molecular weight of 421.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride is sourced from PubChem (CID 146118932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).