4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone

C27H31N3O5 — CID 57086679

IUPAC4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCC(CC)OCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C27H31N3O5/c1-3-5-6-10-15(4-2)35-14-9-13-30-26(33)20-21(27(30)34)23(29)19-18(22(20)28)24(31)16-11-7-8-12-17(16)25(19)32/h7-8,11-12,15H,3-6,9-10,13-14,28-29H2,1-2H3
InChIKeyZWNVNCGNGNFWJM-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.19
Rot. Bonds10

About 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone

4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 57086679) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID57086679
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCC(CC)OCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C27H31N3O5/c1-3-5-6-10-15(4-2)35-14-9-13-30-26(33)20-21(27(30)34)23(29)19-18(22(20)28)24(31)16-11-7-8-12-17(16)25(19)32/h7-8,11-12,15H,3-6,9-10,13-14,28-29H2,1-2H3
InChIKeyZWNVNCGNGNFWJM-UHFFFAOYSA-N
XLogP3.19
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 122535931
4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 22008094
3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
CID 58556739
4,11-diamino-2-[3-(diethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 1427689
4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 58425930
4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione
CID 59951292
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
3,7-didodecoxydodecane
CID 123502949
4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane
CID 158072742
5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
CID 132594816
11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 20717360
3-amino-2-pentylisoquinolin-1-one
CID 43162648

Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 57086679) is 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone is CCCCCC(CC)OCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is ZWNVNCGNGNFWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-3-5-6-10-15(4-2)35-14-9-13-30-26(33)20-21(27(30)34)23(29)19-18(22(20)28)24(31)16-11-7-8-12-17(16)25(19)32/h7-8,11-12,15H,3-6,9-10,13-14,28-29H2,1-2H3.
What are the key properties of 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 477.56 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 57086679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).