5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione

C25H35NO5 — CID 177424672

IUPAC5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
SMILESCCCCCCCCC/C(=N/OCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C25H35NO5/c1-5-7-8-9-10-11-12-13-19(26-31-16-6-2)18-17-22(29-3)23-20(27)14-15-21(28)24(23)25(18)30-4/h14-15,17H,5-13,16H2,1-4H3/b26-19-
InChIKeyVPYBKMVNDNYDGA-XHPQRKPJSA-N
MW429.56 g/mol
LogP5.91
Rot. Bonds14

About 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione

5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione (PubChem CID 177424672) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
PubChem CID177424672
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
SMILESCCCCCCCCC/C(=N/OCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C25H35NO5/c1-5-7-8-9-10-11-12-13-19(26-31-16-6-2)18-17-22(29-3)23-20(27)14-15-21(28)24(23)25(18)30-4/h14-15,17H,5-13,16H2,1-4H3/b26-19-
InChIKeyVPYBKMVNDNYDGA-XHPQRKPJSA-N
XLogP5.91
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-C-decyl-N-propoxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10551239
6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355
N-propoxy-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)nonan-1-imine
CID 142629347
N-propoxy-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)tridecan-1-imine
CID 142629408
6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 85240408
6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 12043295
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate
CID 142629404

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione?
The IUPAC name of 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione (CID 177424672) is 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione.
What is the SMILES notation for 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione?
The canonical SMILES for 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione is CCCCCCCCC/C(=N/OCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione?
The InChIKey is VPYBKMVNDNYDGA-XHPQRKPJSA-N. The full InChI is InChI=1S/C25H35NO5/c1-5-7-8-9-10-11-12-13-19(26-31-16-6-2)18-17-22(29-3)23-20(27)14-15-21(28)24(23)25(18)30-4/h14-15,17H,5-13,16H2,1-4H3/b26-19-.
What are the key properties of 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione?
5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione has a molecular weight of 429.56 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione is sourced from PubChem (CID 177424672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).