4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione

C23H33NO3 — CID 14672774

IUPAC4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione
SMILESCCCCCCCCCCCC(NC)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C23H33NO3/c1-3-4-5-6-7-8-9-10-11-16-19(24-2)20-21(25)17-14-12-13-15-18(17)22(26)23(20)27/h12-15,19,24-25H,3-11,16H2,1-2H3
InChIKeyZEPQKJDAFUWRCX-UHFFFAOYSA-N
MW371.52 g/mol
LogP5.23
Rot. Bonds12

About 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione

4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione (PubChem CID 14672774) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione
PubChem CID14672774
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione
SMILESCCCCCCCCCCCC(NC)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C23H33NO3/c1-3-4-5-6-7-8-9-10-11-16-19(24-2)20-21(25)17-14-12-13-15-18(17)22(26)23(20)27/h12-15,19,24-25H,3-11,16H2,1-2H3
InChIKeyZEPQKJDAFUWRCX-UHFFFAOYSA-N
XLogP5.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine
CID 57228103
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
CID 57251881
4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione
CID 71569395
1-(4-iodophenyl)-N-methyldecan-1-amine
CID 115831490
3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
CID 71334548
3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
CID 67876140
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-(2,6-dichlorophenyl)-N-methyloctan-1-amine
CID 115832250
1-(2,6-difluorophenyl)-N-methyloctan-1-amine
CID 79523217
1-(2-ethoxyphenyl)-N-methyldecan-1-amine
CID 115533928
1-(3-fluorophenyl)-N-methylheptan-1-amine
CID 62607373
(1S)-N-methyl-1-phenylpentan-1-amine
CID 86314170

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione (CID 14672774) is 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione is CCCCCCCCCCCC(NC)C1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione?
The InChIKey is ZEPQKJDAFUWRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-3-4-5-6-7-8-9-10-11-16-19(24-2)20-21(25)17-14-12-13-15-18(17)22(26)23(20)27/h12-15,19,24-25H,3-11,16H2,1-2H3.
What are the key properties of 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione?
4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione has a molecular weight of 371.52 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione is sourced from PubChem (CID 14672774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).