3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate

C25H25N3O6 — CID 58556739

IUPAC3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C25H25N3O6/c1-4-25(2,3)24(33)34-11-7-10-28-22(31)16-17(23(28)32)19(27)15-14(18(16)26)20(29)12-8-5-6-9-13(12)21(15)30/h5-6,8-9H,4,7,10-11,26-27H2,1-3H3
InChIKeyHIAXQBBAWKZWPH-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.80
Rot. Bonds6

About 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate

3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate (PubChem CID 58556739) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
PubChem CID58556739
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C25H25N3O6/c1-4-25(2,3)24(33)34-11-7-10-28-22(31)16-17(23(28)32)19(27)15-14(18(16)26)20(29)12-8-5-6-9-13(12)21(15)30/h5-6,8-9H,4,7,10-11,26-27H2,1-3H3
InChIKeyHIAXQBBAWKZWPH-UHFFFAOYSA-N
XLogP1.80
TPSA151.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate (CID 58556739) is 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate?
The InChIKey is HIAXQBBAWKZWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-4-25(2,3)24(33)34-11-7-10-28-22(31)16-17(23(28)32)19(27)15-14(18(16)26)20(29)12-8-5-6-9-13(12)21(15)30/h5-6,8-9H,4,7,10-11,26-27H2,1-3H3.
What are the key properties of 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate?
3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate has a molecular weight of 463.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58556739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).