3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione

C22H41N3O2 — CID 86293150

IUPAC3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C22H41N3O2/c1-5-6-7-8-9-10-11-12-13-14-16-23-19-20(22(27)21(19)26)25(4)18-15-17-24(2)3/h23H,5-18H2,1-4H3
InChIKeyARYKZNLDSXWMCN-UHFFFAOYSA-N
MW379.59 g/mol
LogP4.00
Rot. Bonds17

About 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione (PubChem CID 86293150) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione
PubChem CID86293150
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Name3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C22H41N3O2/c1-5-6-7-8-9-10-11-12-13-14-16-23-19-20(22(27)21(19)26)25(4)18-15-17-24(2)3/h23H,5-18H2,1-4H3
InChIKeyARYKZNLDSXWMCN-UHFFFAOYSA-N
XLogP4.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione (CID 86293150) is 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ARYKZNLDSXWMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O2/c1-5-6-7-8-9-10-11-12-13-14-16-23-19-20(22(27)21(19)26)25(4)18-15-17-24(2)3/h23H,5-18H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 379.59 g/mol, XLogP of 4.00, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86293150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).