4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone

C20H17N3O4 — CID 18506

IUPAC4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C20H17N3O4/c1-2-3-8-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-6-4-5-7-10(9)18(12)25/h4-7H,2-3,8,21-22H2,1H3
InChIKeyUGXWOQHRUHXYIK-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.23
Rot. Bonds3

About 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone

4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 18506) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID18506
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C20H17N3O4/c1-2-3-8-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-6-4-5-7-10(9)18(12)25/h4-7H,2-3,8,21-22H2,1H3
InChIKeyUGXWOQHRUHXYIK-UHFFFAOYSA-N
XLogP1.23
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 18506) is 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone is CCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is UGXWOQHRUHXYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-2-3-8-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-6-4-5-7-10(9)18(12)25/h4-7H,2-3,8,21-22H2,1H3.
What are the key properties of 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 363.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 18506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).