3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide

C25H42Br2N2O5 — CID 19830361

IUPAC3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide
SMILESBr.Br.CCc1c(CCNCCCCCNCCc2ccc(O)c(O)c2CC)ccc(O)c1O.O
InChIInChI=1S/C25H38N2O4.2BrH.H2O/c1-3-20-18(8-10-22(28)24(20)30)12-16-26-14-6-5-7-15-27-17-13-19-9-11-23(29)25(31)21(19)4-2;;;/h8-11,26-31H,3-7,12-17H2,1-2H3;2*1H;1H2
InChIKeySTYGTJPPOHUMEX-UHFFFAOYSA-N
MW610.43 g/mol
LogP4.10
Rot. Bonds14

About 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide

3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide (PubChem CID 19830361) has the molecular formula C25H42Br2N2O5 and a molecular weight of 610.43 g/mol. Its IUPAC name is 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide.

Molecular Properties

Compound Name3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide
PubChem CID19830361
Molecular FormulaC25H42Br2N2O5
Molecular Weight610.43 g/mol
Exact Mass608.15
IUPAC Name3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide
SMILESBr.Br.CCc1c(CCNCCCCCNCCc2ccc(O)c(O)c2CC)ccc(O)c1O.O
InChIInChI=1S/C25H38N2O4.2BrH.H2O/c1-3-20-18(8-10-22(28)24(20)30)12-16-26-14-6-5-7-15-27-17-13-19-9-11-23(29)25(31)21(19)4-2;;;/h8-11,26-31H,3-7,12-17H2,1-2H3;2*1H;1H2
InChIKeySTYGTJPPOHUMEX-UHFFFAOYSA-N
XLogP4.10
TPSA136.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.43
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 14346614
3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol
CID 14346604
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23043939
4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 23043911
4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
CID 19838082
3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
CID 19838282
2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide
CID 127037235
2,4-dimethyl-3-[2-(pentylamino)ethyl]phenol
CID 152707169
3-hexyl-4-methylbenzene-1,2-diol
CID 174877498
3-(chloromethyl)-4-ethylbenzene-1,2-diol
CID 154435867
4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
CID 170103878

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide?
The IUPAC name of 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide (CID 19830361) is 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide.
What is the SMILES notation for 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide?
The canonical SMILES for 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide is Br.Br.CCc1c(CCNCCCCCNCCc2ccc(O)c(O)c2CC)ccc(O)c1O.O.
What is the InChIKey of 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide?
The InChIKey is STYGTJPPOHUMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4.2BrH.H2O/c1-3-20-18(8-10-22(28)24(20)30)12-16-26-14-6-5-7-15-27-17-13-19-9-11-23(29)25(31)21(19)4-2;;;/h8-11,26-31H,3-7,12-17H2,1-2H3;2*1H;1H2.
What are the key properties of 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide?
3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide has a molecular weight of 610.43 g/mol, XLogP of 4.10, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide is sourced from PubChem (CID 19830361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).