1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene

C30H48N2O5S2 — CID 21128115

IUPAC1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene
SMILESCc1ccccc1OCCCCCCNCCOS(=O)(=O)SCCNCCCCCCOc1ccccc1C
InChIInChI=1S/C30H48N2O5S2/c1-27-15-7-9-17-29(27)35-23-13-5-3-11-19-31-21-25-37-39(33,34)38-26-22-32-20-12-4-6-14-24-36-30-18-10-8-16-28(30)2/h7-10,15-18,31-32H,3-6,11-14,19-26H2,1-2H3
InChIKeyDCDVIFLKPPEURL-UHFFFAOYSA-N
MW580.86 g/mol
LogP6.06
Rot. Bonds24

About 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene

1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene (PubChem CID 21128115) has the molecular formula C30H48N2O5S2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene.

Molecular Properties

Compound Name1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene
PubChem CID21128115
Molecular FormulaC30H48N2O5S2
Molecular Weight580.86 g/mol
Exact Mass580.30
IUPAC Name1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene
SMILESCc1ccccc1OCCCCCCNCCOS(=O)(=O)SCCNCCCCCCOc1ccccc1C
InChIInChI=1S/C30H48N2O5S2/c1-27-15-7-9-17-29(27)35-23-13-5-3-11-19-31-21-25-37-39(33,34)38-26-22-32-20-12-4-6-14-24-36-30-18-10-8-16-28(30)2/h7-10,15-18,31-32H,3-6,11-14,19-26H2,1-2H3
InChIKeyDCDVIFLKPPEURL-UHFFFAOYSA-N
XLogP6.06
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[3-[2-[2-[3-(2-methylphenoxy)propylamino]ethylsulfanylsulfonyloxy]ethylamino]propoxy]benzene
CID 21128193
5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene
CID 21128197
3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
CID 21119902
1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128191
N-ethyl-5-(2-methylphenoxy)pentan-1-amine
CID 62452397
N-[2-(2-methylphenoxy)ethyl]pentan-1-amine
CID 60684172
3-(2-methylphenoxy)-N-propylpropan-1-amine
CID 29015661
[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
CID 21128167
3-ethoxy-N-[2-(2-methylphenoxy)ethyl]propan-1-amine
CID 55024091
2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid
CID 71436049
4-(2-sulfosulfanylethylamino)butoxybenzene
CID 119088270
6-methoxy-4-[2-[2-[2-[2-(6-methoxyquinolin-4-yl)oxyethylamino]ethylsulfanylsulfonyloxy]ethylamino]ethoxy]quinoline
CID 22213818

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene?
The IUPAC name of 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene (CID 21128115) is 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene.
What is the SMILES notation for 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene?
The canonical SMILES for 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene is Cc1ccccc1OCCCCCCNCCOS(=O)(=O)SCCNCCCCCCOc1ccccc1C.
What is the InChIKey of 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene?
The InChIKey is DCDVIFLKPPEURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O5S2/c1-27-15-7-9-17-29(27)35-23-13-5-3-11-19-31-21-25-37-39(33,34)38-26-22-32-20-12-4-6-14-24-36-30-18-10-8-16-28(30)2/h7-10,15-18,31-32H,3-6,11-14,19-26H2,1-2H3.
What are the key properties of 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene?
1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene has a molecular weight of 580.86 g/mol, XLogP of 6.06, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene is sourced from PubChem (CID 21128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).