3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione

C32H48N6O2 — CID 25150848

IUPAC3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCCCN(CCCC)c1ccc(C23NC(=O)NC2(c2ccc(N(CCCC)CCCC)cc2)NC(=O)N3)cc1
InChIInChI=1S/C32H48N6O2/c1-5-9-21-37(22-10-6-2)27-17-13-25(14-18-27)31-32(35-29(39)33-31,36-30(40)34-31)26-15-19-28(20-16-26)38(23-11-7-3)24-12-8-4/h13-20H,5-12,21-24H2,1-4H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyMZVNJWAMCHVIBH-UHFFFAOYSA-N
MW548.78 g/mol
LogP6.13
Rot. Bonds16

About 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione

3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 25150848) has the molecular formula C32H48N6O2 and a molecular weight of 548.78 g/mol. Its IUPAC name is 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID25150848
Molecular FormulaC32H48N6O2
Molecular Weight548.78 g/mol
Exact Mass548.38
IUPAC Name3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCCCN(CCCC)c1ccc(C23NC(=O)NC2(c2ccc(N(CCCC)CCCC)cc2)NC(=O)N3)cc1
InChIInChI=1S/C32H48N6O2/c1-5-9-21-37(22-10-6-2)27-17-13-25(14-18-27)31-32(35-29(39)33-31,36-30(40)34-31)26-15-19-28(20-16-26)38(23-11-7-3)24-12-8-4/h13-20H,5-12,21-24H2,1-4H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyMZVNJWAMCHVIBH-UHFFFAOYSA-N
XLogP6.13
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.78
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione (CID 25150848) is 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione is CCCCN(CCCC)c1ccc(C23NC(=O)NC2(c2ccc(N(CCCC)CCCC)cc2)NC(=O)N3)cc1.
What is the InChIKey of 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is MZVNJWAMCHVIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O2/c1-5-9-21-37(22-10-6-2)27-17-13-25(14-18-27)31-32(35-29(39)33-31,36-30(40)34-31)26-15-19-28(20-16-26)38(23-11-7-3)24-12-8-4/h13-20H,5-12,21-24H2,1-4H3,(H2,33,35,39)(H2,34,36,40).
What are the key properties of 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 548.78 g/mol, XLogP of 6.13, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 25150848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).