2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C38H30N6O4+2 — CID 121443561

IUPAC2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCc1ccc(C[n+]2ccn(-c3ccc(-n4c(=O)c5cc6c(=O)n(-c7ccc(-n8cc[n+](C)c8)cc7)c(=O)c6cc5c4=O)cc3)c2)cc1
InChIInChI=1S/C38H30N6O4/c1-3-25-4-6-26(7-5-25)22-40-17-19-42(24-40)28-10-14-30(15-11-28)44-37(47)33-20-31-32(21-34(33)38(44)48)36(46)43(35(31)45)29-12-8-27(9-13-29)41-18-16-39(2)23-41/h4-21,23-24H,3,22H2,1-2H3/q+2
InChIKeyOXJKUGUZXMCKAY-UHFFFAOYSA-N
MW634.70 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 121443561) has the molecular formula C38H30N6O4+2 and a molecular weight of 634.70 g/mol. Its IUPAC name is 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID121443561
Molecular FormulaC38H30N6O4+2
Molecular Weight634.70 g/mol
Exact Mass634.23
IUPAC Name2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCc1ccc(C[n+]2ccn(-c3ccc(-n4c(=O)c5cc6c(=O)n(-c7ccc(-n8cc[n+](C)c8)cc7)c(=O)c6cc5c4=O)cc3)c2)cc1
InChIInChI=1S/C38H30N6O4/c1-3-25-4-6-26(7-5-25)22-40-17-19-42(24-40)28-10-14-30(15-11-28)44-37(47)33-20-31-32(21-34(33)38(44)48)36(46)43(35(31)45)29-12-8-27(9-13-29)41-18-16-39(2)23-41/h4-21,23-24H,3,22H2,1-2H3/q+2
InChIKeyOXJKUGUZXMCKAY-UHFFFAOYSA-N
XLogP3.19
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 121443561) is 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCc1ccc(C[n+]2ccn(-c3ccc(-n4c(=O)c5cc6c(=O)n(-c7ccc(-n8cc[n+](C)c8)cc7)c(=O)c6cc5c4=O)cc3)c2)cc1.
What is the InChIKey of 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is OXJKUGUZXMCKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O4/c1-3-25-4-6-26(7-5-25)22-40-17-19-42(24-40)28-10-14-30(15-11-28)44-37(47)33-20-31-32(21-34(33)38(44)48)36(46)43(35(31)45)29-12-8-27(9-13-29)41-18-16-39(2)23-41/h4-21,23-24H,3,22H2,1-2H3/q+2.
What are the key properties of 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 634.70 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 121443561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).