6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C24H33N3O5 — CID 67716619

IUPAC6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCCCN(NCCc1ccc(O)c([N+](=O)[O-])c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C24H33N3O5/c1-2-3-4-5-14-26(19-8-9-20-18(16-19)7-11-23(29)24(20)30)25-13-12-17-6-10-22(28)21(15-17)27(31)32/h6-7,10-11,15,19,25,28-30H,2-5,8-9,12-14,16H2,1H3
InChIKeyQRJIABKFWVYNEI-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.20
Rot. Bonds11

About 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 67716619) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID67716619
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCCCN(NCCc1ccc(O)c([N+](=O)[O-])c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C24H33N3O5/c1-2-3-4-5-14-26(19-8-9-20-18(16-19)7-11-23(29)24(20)30)25-13-12-17-6-10-22(28)21(15-17)27(31)32/h6-7,10-11,15,19,25,28-30H,2-5,8-9,12-14,16H2,1H3
InChIKeyQRJIABKFWVYNEI-UHFFFAOYSA-N
XLogP4.20
TPSA119.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.20
H-Bond Donors ≤ 54
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide
CID 67716754
6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
CID 67716739
6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 67716485
4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol
CID 22878026
(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877944
2-nitro-4-octadecylphenol
CID 19847264
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
(6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
CID 22878008
5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 22877927
6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22905967
(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877949
(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877973

Frequently Asked Questions

What is the IUPAC name of 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 67716619) is 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCCCCN(NCCc1ccc(O)c([N+](=O)[O-])c1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is QRJIABKFWVYNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-2-3-4-5-14-26(19-8-9-20-18(16-19)7-11-23(29)24(20)30)25-13-12-17-6-10-22(28)21(15-17)27(31)32/h6-7,10-11,15,19,25,28-30H,2-5,8-9,12-14,16H2,1H3.
What are the key properties of 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 443.54 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 67716619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).