2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione

C23H37NO2 — CID 91743842

IUPAC2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCCCCCCCCCCCCC1=C(NC)C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C23H37NO2/c1-3-4-5-6-7-8-9-10-11-12-17-20-21(24-2)23(26)19-16-14-13-15-18(19)22(20)25/h24H,3-17H2,1-2H3
InChIKeyTZYCIIVGNLZITM-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.79
Rot. Bonds12

About 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione

2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione (PubChem CID 91743842) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID91743842
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCCCCCCCCCCCCC1=C(NC)C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C23H37NO2/c1-3-4-5-6-7-8-9-10-11-12-17-20-21(24-2)23(26)19-16-14-13-15-18(19)22(20)25/h24H,3-17H2,1-2H3
InChIKeyTZYCIIVGNLZITM-UHFFFAOYSA-N
XLogP5.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Bis(methylamino)-3-octadecyl-1,4-benzoquinone
CID 634494
(5S,8R)-2,5-dimethyl-3-(methylamino)-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 16112107
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 177067639
1-[2-(Methylamino)cyclohexen-1-yl]ethanone
CID 20689584
3-Ethyl-2-(propylamino)cyclohex-2-en-1-one
CID 142434260
3-Butyl-4-(butylamino)cyclobut-3-ene-1,2-dione
CID 166923255
2-Methyl-3-(methylamino)cyclohex-2-ene-1,4-dione
CID 173541028
2-amino-6-pentyl-5-(propan-2-ylamino)-3-[(2Z)-2,3,7-trimethylocta-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
CID 173959161
3-Dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
CID 131853623
2,5-Bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione
CID 131859242
2,5-Dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 163132614

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The IUPAC name of 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione (CID 91743842) is 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione is CCCCCCCCCCCCC1=C(NC)C(=O)C2=C(CCCC2)C1=O.
What is the InChIKey of 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The InChIKey is TZYCIIVGNLZITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2/c1-3-4-5-6-7-8-9-10-11-12-17-20-21(24-2)23(26)19-16-14-13-15-18(19)22(20)25/h24H,3-17H2,1-2H3.
What are the key properties of 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione has a molecular weight of 359.55 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 91743842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).