12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione

C18H36N2O4 — CID 118047621

IUPAC12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione
SMILESCCNC(CCCC(O)C(O)CCCC(C)(NC)C(C)=O)C(C)=O
InChIInChI=1S/C18H36N2O4/c1-6-20-15(13(2)21)9-7-10-16(23)17(24)11-8-12-18(4,19-5)14(3)22/h15-17,19-20,23-24H,6-12H2,1-5H3
InChIKeyORYQCMJAZDSPFE-UHFFFAOYSA-N
MW344.50 g/mol
LogP1.18
Rot. Bonds14

About 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione

12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione (PubChem CID 118047621) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione.

Molecular Properties

Compound Name12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione
PubChem CID118047621
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione
SMILESCCNC(CCCC(O)C(O)CCCC(C)(NC)C(C)=O)C(C)=O
InChIInChI=1S/C18H36N2O4/c1-6-20-15(13(2)21)9-7-10-16(23)17(24)11-8-12-18(4,19-5)14(3)22/h15-17,19-20,23-24H,6-12H2,1-5H3
InChIKeyORYQCMJAZDSPFE-UHFFFAOYSA-N
XLogP1.18
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione?
The IUPAC name of 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione (CID 118047621) is 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione.
What is the SMILES notation for 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione?
The canonical SMILES for 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione is CCNC(CCCC(O)C(O)CCCC(C)(NC)C(C)=O)C(C)=O.
What is the InChIKey of 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione?
The InChIKey is ORYQCMJAZDSPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-6-20-15(13(2)21)9-7-10-16(23)17(24)11-8-12-18(4,19-5)14(3)22/h15-17,19-20,23-24H,6-12H2,1-5H3.
What are the key properties of 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione?
12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione has a molecular weight of 344.50 g/mol, XLogP of 1.18, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(ethylamino)-7,8-dihydroxy-3-methyl-3-(methylamino)tetradecane-2,13-dione is sourced from PubChem (CID 118047621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).