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

C26H49N3O2 — CID 155521025

IUPAC3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C26H49N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-23-24(26(31)25(23)30)29(4)22-19-21-28(2)3/h27H,5-22H2,1-4H3
InChIKeyQIULCGKKQYLDDV-UHFFFAOYSA-N
MW435.70 g/mol
LogP5.56
Rot. Bonds21

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

3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155521025) has the molecular formula C26H49N3O2 and a molecular weight of 435.70 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione
PubChem CID155521025
Molecular FormulaC26H49N3O2
Molecular Weight435.70 g/mol
Exact Mass435.38
IUPAC Name3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C26H49N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-23-24(26(31)25(23)30)29(4)22-19-21-28(2)3/h27H,5-22H2,1-4H3
InChIKeyQIULCGKKQYLDDV-UHFFFAOYSA-N
XLogP5.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 55.56
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-(hexadecylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione (CID 155521025) is 3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QIULCGKKQYLDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-23-24(26(31)25(23)30)29(4)22-19-21-28(2)3/h27H,5-22H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 435.70 g/mol, XLogP of 5.56, 21 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-(hexadecylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155521025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).