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

C43H38N6O11 — CID 58425908

IUPAC4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCC(COCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O)OCCOCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C43H38N6O11/c1-17(48-40(54)28-29(41(48)55)33(45)25-24(32(28)44)36(50)20-8-4-5-9-21(20)37(25)51)14-58-12-13-60-19(3)16-59-15-18(2)49-42(56)30-31(43(49)57)35(47)27-26(34(30)46)38(52)22-10-6-7-11-23(22)39(27)53/h4-11,17-19H,12-16,44-47H2,1-3H3
InChIKeyYANRQYHMDFJDGW-UHFFFAOYSA-N
MW814.81 g/mol
LogP1.43
Rot. Bonds12

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

4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 58425908) has the molecular formula C43H38N6O11 and a molecular weight of 814.81 g/mol. Its IUPAC name is 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID58425908
Molecular FormulaC43H38N6O11
Molecular Weight814.81 g/mol
Exact Mass814.26
IUPAC Name4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCC(COCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O)OCCOCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C43H38N6O11/c1-17(48-40(54)28-29(41(48)55)33(45)25-24(32(28)44)36(50)20-8-4-5-9-21(20)37(25)51)14-58-12-13-60-19(3)16-59-15-18(2)49-42(56)30-31(43(49)57)35(47)27-26(34(30)46)38(52)22-10-6-7-11-23(22)39(27)53/h4-11,17-19H,12-16,44-47H2,1-3H3
InChIKeyYANRQYHMDFJDGW-UHFFFAOYSA-N
XLogP1.43
TPSA278.19 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.81
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

Analyze 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 58425908) is 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is CC(COCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O)OCCOCC(C)n1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is YANRQYHMDFJDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O11/c1-17(48-40(54)28-29(41(48)55)33(45)25-24(32(28)44)36(50)20-8-4-5-9-21(20)37(25)51)14-58-12-13-60-19(3)16-59-15-18(2)49-42(56)30-31(43(49)57)35(47)27-26(34(30)46)38(52)22-10-6-7-11-23(22)39(27)53/h4-11,17-19H,12-16,44-47H2,1-3H3.
What are the key properties of 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 814.81 g/mol, XLogP of 1.43, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 58425908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).