11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone

C36H41N3O5 — CID 20717360

IUPAC11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCN(CCCC)c1ccc(-n2c(=O)c3c(N)c4c(=O)c5ccccc5c(=O)c4c(O)c3c2=O)cc1
InChIInChI=1S/C36H41N3O5/c1-3-5-7-8-9-10-11-14-22-38(21-6-4-2)23-17-19-24(20-18-23)39-35(43)28-30(36(39)44)34(42)29-27(31(28)37)32(40)25-15-12-13-16-26(25)33(29)41/h12-13,15-20,42H,3-11,14,21-22,37H2,1-2H3
InChIKeyHABDSYFTXJZAQW-UHFFFAOYSA-N
MW595.74 g/mol
LogP6.29
Rot. Bonds14

About 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone

11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 20717360) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID20717360
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCN(CCCC)c1ccc(-n2c(=O)c3c(N)c4c(=O)c5ccccc5c(=O)c4c(O)c3c2=O)cc1
InChIInChI=1S/C36H41N3O5/c1-3-5-7-8-9-10-11-14-22-38(21-6-4-2)23-17-19-24(20-18-23)39-35(43)28-30(36(39)44)34(42)29-27(31(28)37)32(40)25-15-12-13-16-26(25)33(29)41/h12-13,15-20,42H,3-11,14,21-22,37H2,1-2H3
InChIKeyHABDSYFTXJZAQW-UHFFFAOYSA-N
XLogP6.29
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 122535931
4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 22008094
4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane
CID 158072742
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
4,11-diamino-2-[3-(diethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 1427689
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid
CID 23517659
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619762

Frequently Asked Questions

What is the IUPAC name of 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 20717360) is 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone is CCCCCCCCCCN(CCCC)c1ccc(-n2c(=O)c3c(N)c4c(=O)c5ccccc5c(=O)c4c(O)c3c2=O)cc1.
What is the InChIKey of 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is HABDSYFTXJZAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-3-5-7-8-9-10-11-14-22-38(21-6-4-2)23-17-19-24(20-18-23)39-35(43)28-30(36(39)44)34(42)29-27(31(28)37)32(40)25-15-12-13-16-26(25)33(29)41/h12-13,15-20,42H,3-11,14,21-22,37H2,1-2H3.
What are the key properties of 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 595.74 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 20717360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).