4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione

C21H20N4O4 — CID 6453198

IUPAC4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione
SMILES[H]/N=c1/c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c(=O)n1CCC(C)OC
InChIInChI=1S/C21H20N4O4/c1-9(29-2)7-8-25-20(24)14-15(21(25)28)17(23)13-12(16(14)22)18(26)10-5-3-4-6-11(10)19(13)27/h3-6,9,24H,7-8,22-23H2,1-2H3/b24-20-
InChIKeyPLCUNNRCOLFNTM-GFMRDNFCSA-N
MW392.42 g/mol
LogP0.97
Rot. Bonds4

About 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione

4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione (PubChem CID 6453198) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione.

Molecular Properties

Compound Name4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione
PubChem CID6453198
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione
SMILES[H]/N=c1/c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c(=O)n1CCC(C)OC
InChIInChI=1S/C21H20N4O4/c1-9(29-2)7-8-25-20(24)14-15(21(25)28)17(23)13-12(16(14)22)18(26)10-5-3-4-6-11(10)19(13)27/h3-6,9,24H,7-8,22-23H2,1-2H3/b24-20-
InChIKeyPLCUNNRCOLFNTM-GFMRDNFCSA-N
XLogP0.97
TPSA141.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione?
The IUPAC name of 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione (CID 6453198) is 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione.
What is the SMILES notation for 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione?
The canonical SMILES for 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione is [H]/N=c1/c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c(=O)n1CCC(C)OC.
What is the InChIKey of 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione?
The InChIKey is PLCUNNRCOLFNTM-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-9(29-2)7-8-25-20(24)14-15(21(25)28)17(23)13-12(16(14)22)18(26)10-5-3-4-6-11(10)19(13)27/h3-6,9,24H,7-8,22-23H2,1-2H3/b24-20-.
What are the key properties of 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione?
4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione has a molecular weight of 392.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione is sourced from PubChem (CID 6453198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).