4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone

C41H59N3O6 — CID 58425930

IUPAC4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCCCCCCCCCCOCC(C)OCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C41H59N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-49-27-29(3)50-26-28(2)44-40(47)34-35(41(44)48)37(43)33-32(36(34)42)38(45)30-23-20-21-24-31(30)39(33)46/h20-21,23-24,28-29H,4-19,22,25-27,42-43H2,1-3H3
InChIKeySOXMCZHUJALJMV-UHFFFAOYSA-N
MW689.94 g/mol
LogP8.06
Rot. Bonds24

About 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone

4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 58425930) has the molecular formula C41H59N3O6 and a molecular weight of 689.94 g/mol. Its IUPAC name is 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID58425930
Molecular FormulaC41H59N3O6
Molecular Weight689.94 g/mol
Exact Mass689.44
IUPAC Name4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCCCCCCCCCCOCC(C)OCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C41H59N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-49-27-29(3)50-26-28(2)44-40(47)34-35(41(44)48)37(43)33-32(36(34)42)38(45)30-23-20-21-24-31(30)39(33)46/h20-21,23-24,28-29H,4-19,22,25-27,42-43H2,1-3H3
InChIKeySOXMCZHUJALJMV-UHFFFAOYSA-N
XLogP8.06
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.94
LogP ≤ 58.06
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 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 58425930) is 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is CCCCCCCCCCCCCCCCCCCOCC(C)OCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is SOXMCZHUJALJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-49-27-29(3)50-26-28(2)44-40(47)34-35(41(44)48)37(43)33-32(36(34)42)38(45)30-23-20-21-24-31(30)39(33)46/h20-21,23-24,28-29H,4-19,22,25-27,42-43H2,1-3H3.
What are the key properties of 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 689.94 g/mol, XLogP of 8.06, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 58425930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).