4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone

C24H19N3O4 — CID 126624635

IUPAC4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESC/C=C\C=C(/C=C\C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C24H19N3O4/c1-3-5-9-12(8-4-2)27-23(30)17-18(24(27)31)20(26)16-15(19(17)25)21(28)13-10-6-7-11-14(13)22(16)29/h3-11H,25-26H2,1-2H3/b5-3-,8-4-,12-9+
InChIKeyQOLDJFKZMMNNMF-UWXHFTNLSA-N
MW413.43 g/mol
LogP2.42
Rot. Bonds3

About 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone

4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 126624635) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID126624635
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESC/C=C\C=C(/C=C\C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C24H19N3O4/c1-3-5-9-12(8-4-2)27-23(30)17-18(24(27)31)20(26)16-15(19(17)25)21(28)13-10-6-7-11-14(13)22(16)29/h3-11H,25-26H2,1-2H3/b5-3-,8-4-,12-9+
InChIKeyQOLDJFKZMMNNMF-UWXHFTNLSA-N
XLogP2.42
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 126624635) is 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is C/C=C\C=C(/C=C\C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is QOLDJFKZMMNNMF-UWXHFTNLSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-3-5-9-12(8-4-2)27-23(30)17-18(24(27)31)20(26)16-15(19(17)25)21(28)13-10-6-7-11-14(13)22(16)29/h3-11H,25-26H2,1-2H3/b5-3-,8-4-,12-9+.
What are the key properties of 4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 413.43 g/mol, XLogP of 2.42, 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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 126624635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).