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

C29H35N3O4 — CID 122535931

IUPAC4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C29H35N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-32-28(35)22-23(29(32)36)25(31)21-20(24(22)30)26(33)18-15-12-13-16-19(18)27(21)34/h12-13,15-16H,2-11,14,17,30-31H2,1H3
InChIKeyWEAJUBCAZRXXJU-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.74
Rot. Bonds12

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

4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 122535931) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID122535931
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C29H35N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-32-28(35)22-23(29(32)36)25(31)21-20(24(22)30)26(33)18-15-12-13-16-19(18)27(21)34/h12-13,15-16H,2-11,14,17,30-31H2,1H3
InChIKeyWEAJUBCAZRXXJU-UHFFFAOYSA-N
XLogP4.74
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 122535931) is 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone is CCCCCCCCCCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is WEAJUBCAZRXXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-32-28(35)22-23(29(32)36)25(31)21-20(24(22)30)26(33)18-15-12-13-16-19(18)27(21)34/h12-13,15-16H,2-11,14,17,30-31H2,1H3.
What are the key properties of 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 489.62 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 122535931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).