2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C48H74N4O4 — CID 59306547

IUPAC2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCN1C(=O)C2=C(c3ccc(N(C)CCO)cc3)N(CCCCCCCCCCCC)C(=O)C2=C1c1ccc(N(C)CCO)cc1
InChIInChI=1S/C48H74N4O4/c1-5-7-9-11-13-15-17-19-21-23-33-51-45(39-25-29-41(30-26-39)49(3)35-37-53)43-44(47(51)55)46(40-27-31-42(32-28-40)50(4)36-38-54)52(48(43)56)34-24-22-20-18-16-14-12-10-8-6-2/h25-32,53-54H,5-24,33-38H2,1-4H3
InChIKeyBZHPXNRVARVUFV-UHFFFAOYSA-N
MW771.14 g/mol
LogP10.19
Rot. Bonds30

About 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 59306547) has the molecular formula C48H74N4O4 and a molecular weight of 771.14 g/mol. Its IUPAC name is 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID59306547
Molecular FormulaC48H74N4O4
Molecular Weight771.14 g/mol
Exact Mass770.57
IUPAC Name2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCN1C(=O)C2=C(c3ccc(N(C)CCO)cc3)N(CCCCCCCCCCCC)C(=O)C2=C1c1ccc(N(C)CCO)cc1
InChIInChI=1S/C48H74N4O4/c1-5-7-9-11-13-15-17-19-21-23-33-51-45(39-25-29-41(30-26-39)49(3)35-37-53)43-44(47(51)55)46(40-27-31-42(32-28-40)50(4)36-38-54)52(48(43)56)34-24-22-20-18-16-14-12-10-8-6-2/h25-32,53-54H,5-24,33-38H2,1-4H3
InChIKeyBZHPXNRVARVUFV-UHFFFAOYSA-N
XLogP10.19
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.14
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 59306547) is 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCN1C(=O)C2=C(c3ccc(N(C)CCO)cc3)N(CCCCCCCCCCCC)C(=O)C2=C1c1ccc(N(C)CCO)cc1.
What is the InChIKey of 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is BZHPXNRVARVUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N4O4/c1-5-7-9-11-13-15-17-19-21-23-33-51-45(39-25-29-41(30-26-39)49(3)35-37-53)43-44(47(51)55)46(40-27-31-42(32-28-40)50(4)36-38-54)52(48(43)56)34-24-22-20-18-16-14-12-10-8-6-2/h25-32,53-54H,5-24,33-38H2,1-4H3.
What are the key properties of 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 771.14 g/mol, XLogP of 10.19, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 59306547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).