2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione

C18H23NO4 — CID 123531449

IUPAC2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCC/N=C1\CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C18H23NO4/c1-4-5-6-7-10-19-12-11-13(20)16-14(22-2)8-9-15(23-3)17(16)18(12)21/h8-9H,4-7,10-11H2,1-3H3/b19-12+
InChIKeyPDZGDDUEVRGDSD-XDHOZWIPSA-N
MW317.38 g/mol
LogP3.49
Rot. Bonds7

About 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione

2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 123531449) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID123531449
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCC/N=C1\CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C18H23NO4/c1-4-5-6-7-10-19-12-11-13(20)16-14(22-2)8-9-15(23-3)17(16)18(12)21/h8-9H,4-7,10-11H2,1-3H3/b19-12+
InChIKeyPDZGDDUEVRGDSD-XDHOZWIPSA-N
XLogP3.49
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione
CID 123205780
1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione
CID 100986131
2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 142691059
N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine
CID 3651775
1-(3,4-dimethoxyphenyl)-N-octadecylmethanimine
CID 3094006
2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 10838655
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
2-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569

Frequently Asked Questions

What is the IUPAC name of 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione (CID 123531449) is 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione is CCCCCC/N=C1\CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is PDZGDDUEVRGDSD-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-5-6-7-10-19-12-11-13(20)16-14(22-2)8-9-15(23-3)17(16)18(12)21/h8-9H,4-7,10-11H2,1-3H3/b19-12+.
What are the key properties of 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione?
2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 317.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 123531449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).