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

C34H45N3O4 — CID 22008094

IUPAC4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C34H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-37-33(40)27-28(34(37)41)30(36)26-25(29(27)35)31(38)23-20-17-18-21-24(23)32(26)39/h17-18,20-21H,2-16,19,22,35-36H2,1H3
InChIKeyKMPHHYCSYZRQDS-UHFFFAOYSA-N
MW559.75 g/mol
LogP6.69
Rot. Bonds17

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

4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 22008094) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID22008094
Molecular FormulaC34H45N3O4
Molecular Weight559.75 g/mol
Exact Mass559.34
IUPAC Name4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C34H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-37-33(40)27-28(34(37)41)30(36)26-25(29(27)35)31(38)23-20-17-18-21-24(23)32(26)39/h17-18,20-21H,2-16,19,22,35-36H2,1H3
InChIKeyKMPHHYCSYZRQDS-UHFFFAOYSA-N
XLogP6.69
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.69
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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Related Compounds

Disperse Blue 60
CID 25530
3-(dimethylamino)-N-[4-[3-(dimethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 146549
N,N-diethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
CID 610099
2-Cyclohexyl-1,2-dihydro-naphtho[2,3-g]indazole-3,6,11-trione
CID 2847852
1H-Naphth[2,3-f]isoindole-1,3,5,10(2H)-tetrone, 4,11-diamino-2-[3-(2-methoxyethoxy)propyl]-
CID 103086
2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
CID 2847380
2-isobutyl-1H-naphtho[2,3-g]indazole-3,6,11(2H)-trione
CID 4357194
3-(diethylamino)-N-[4-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 188686
N-[9,10-dioxo-4-(3-pyrrolidin-1-ylpropanoylamino)anthracen-1-yl]-3-pyrrolidin-1-ylpropanamide
CID 10435599
2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 2599545
3-(dipropylamino)-N-[4-[3-(dipropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide;hydrochloride
CID 45261485
1,4-Diamino-2,3-anthraquinonedicarboximide
CID 67192

Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 22008094) is 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone is CCCCCCCCCCCCCCCCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is KMPHHYCSYZRQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-37-33(40)27-28(34(37)41)30(36)26-25(29(27)35)31(38)23-20-17-18-21-24(23)32(26)39/h17-18,20-21H,2-16,19,22,35-36H2,1H3.
What are the key properties of 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 559.75 g/mol, XLogP of 6.69, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 22008094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).