6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol

C20H25N3O2 — CID 139255367

IUPAC6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol
SMILES[H]/N=c1\ccc2c(O)n(CCCCCCCC)c(O)c3cc/c(=N\[H])c1c23
InChIInChI=1S/C20H25N3O2/c1-2-3-4-5-6-7-12-23-19(24)13-8-10-15(21)18-16(22)11-9-14(17(13)18)20(23)25/h8-11,21-22,24-25H,2-7,12H2,1H3/b21-15+,22-16+
InChIKeyRYOPZAHFZMFEJL-YHARCJFQSA-N
MW339.44 g/mol
LogP3.96
Rot. Bonds7

About 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol

6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol (PubChem CID 139255367) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol.

Molecular Properties

Compound Name6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol
PubChem CID139255367
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol
SMILES[H]/N=c1\ccc2c(O)n(CCCCCCCC)c(O)c3cc/c(=N\[H])c1c23
InChIInChI=1S/C20H25N3O2/c1-2-3-4-5-6-7-12-23-19(24)13-8-10-15(21)18-16(22)11-9-14(17(13)18)20(23)25/h8-11,21-22,24-25H,2-7,12H2,1H3/b21-15+,22-16+
InChIKeyRYOPZAHFZMFEJL-YHARCJFQSA-N
XLogP3.96
TPSA93.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_pyridone_OH(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione
CID 177477865
1-nonylpyrrole-2,5-diol
CID 54200108
1-hexylpyrrole-2,5-diol
CID 54126791
11,16-dihydroxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,6,8(20),11,13,15-heptaene-9,18-dione
CID 135926350
7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione
CID 136744122
17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 91020802
1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone
CID 135926294
6,18-didodecyl-7,19-dimethyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783629
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
2,7-dibromo-9-tetracontylcarbazole
CID 141357666

Frequently Asked Questions

What is the IUPAC name of 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol?
The IUPAC name of 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol (CID 139255367) is 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol.
What is the SMILES notation for 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol?
The canonical SMILES for 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol is [H]/N=c1\ccc2c(O)n(CCCCCCCC)c(O)c3cc/c(=N\[H])c1c23.
What is the InChIKey of 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol?
The InChIKey is RYOPZAHFZMFEJL-YHARCJFQSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-3-4-5-6-7-12-23-19(24)13-8-10-15(21)18-16(22)11-9-14(17(13)18)20(23)25/h8-11,21-22,24-25H,2-7,12H2,1H3/b21-15+,22-16+.
What are the key properties of 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol?
6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol has a molecular weight of 339.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol is sourced from PubChem (CID 139255367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).