(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride

C28H44Cl2N2O5S — CID 22878041

IUPAC(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride
SMILESCCCN(CCCCCCNCCOc1ccc(S(C)(=O)=O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.Cl.Cl
InChIInChI=1S/C28H42N2O5S.2ClH/c1-3-18-30(23-9-14-26-22(21-23)8-15-27(31)28(26)32)19-7-5-4-6-16-29-17-20-35-24-10-12-25(13-11-24)36(2,33)34;;/h8,10-13,15,23,29,31-32H,3-7,9,14,16-21H2,1-2H3;2*1H/t23-;;/m0../s1
InChIKeySQMPCBJXNSEMEF-IFUPQEAVSA-N
MW591.64 g/mol
LogP5.14
Rot. Bonds15

About (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride

(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride (PubChem CID 22878041) has the molecular formula C28H44Cl2N2O5S and a molecular weight of 591.64 g/mol. Its IUPAC name is (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride
PubChem CID22878041
Molecular FormulaC28H44Cl2N2O5S
Molecular Weight591.64 g/mol
Exact Mass590.23
IUPAC Name(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride
SMILESCCCN(CCCCCCNCCOc1ccc(S(C)(=O)=O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.Cl.Cl
InChIInChI=1S/C28H42N2O5S.2ClH/c1-3-18-30(23-9-14-26-22(21-23)8-15-27(31)28(26)32)19-7-5-4-6-16-29-17-20-35-24-10-12-25(13-11-24)36(2,33)34;;/h8,10-13,15,23,29,31-32H,3-7,9,14,16-21H2,1-2H3;2*1H/t23-;;/m0../s1
InChIKeySQMPCBJXNSEMEF-IFUPQEAVSA-N
XLogP5.14
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 67716485
6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22905967
6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride
CID 18707438
(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877973
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877949
(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877944
N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide
CID 22906044
[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride
CID 22878028
(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 15228242
(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 70064510
(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
CID 70066132

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride?
The IUPAC name of (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride (CID 22878041) is (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride.
What is the SMILES notation for (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride?
The canonical SMILES for (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride is CCCN(CCCCCCNCCOc1ccc(S(C)(=O)=O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.Cl.Cl.
What is the InChIKey of (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride?
The InChIKey is SQMPCBJXNSEMEF-IFUPQEAVSA-N. The full InChI is InChI=1S/C28H42N2O5S.2ClH/c1-3-18-30(23-9-14-26-22(21-23)8-15-27(31)28(26)32)19-7-5-4-6-16-29-17-20-35-24-10-12-25(13-11-24)36(2,33)34;;/h8,10-13,15,23,29,31-32H,3-7,9,14,16-21H2,1-2H3;2*1H/t23-;;/m0../s1.
What are the key properties of (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride?
(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride has a molecular weight of 591.64 g/mol, XLogP of 5.14, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride is sourced from PubChem (CID 22878041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).