[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium

C37H41N4O5+ — CID 123350482

IUPAC[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C37H41N4O5/c1-37(2)30-21-24(38(3)4)11-13-28(30)34(29-14-12-25(39(5)6)22-31(29)37)26-9-7-8-10-27(26)35(44)40-19-17-23(18-20-40)36(45)46-41-32(42)15-16-33(41)43/h7-14,21-23H,15-20H2,1-6H3/q+1
InChIKeyHONGAMOPXAVQRG-UHFFFAOYSA-N
MW621.76 g/mol
LogP4.51
Rot. Bonds5

About [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium

[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium (PubChem CID 123350482) has the molecular formula C37H41N4O5+ and a molecular weight of 621.76 g/mol. Its IUPAC name is [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
PubChem CID123350482
Molecular FormulaC37H41N4O5+
Molecular Weight621.76 g/mol
Exact Mass621.31
IUPAC Name[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C37H41N4O5/c1-37(2)30-21-24(38(3)4)11-13-28(30)34(29-14-12-25(39(5)6)22-31(29)37)26-9-7-8-10-27(26)35(44)40-19-17-23(18-20-40)36(45)46-41-32(42)15-16-33(41)43/h7-14,21-23H,15-20H2,1-6H3/q+1
InChIKeyHONGAMOPXAVQRG-UHFFFAOYSA-N
XLogP4.51
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.76
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium (CID 123350482) is [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The InChIKey is HONGAMOPXAVQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N4O5/c1-37(2)30-21-24(38(3)4)11-13-28(30)34(29-14-12-25(39(5)6)22-31(29)37)26-9-7-8-10-27(26)35(44)40-19-17-23(18-20-40)36(45)46-41-32(42)15-16-33(41)43/h7-14,21-23H,15-20H2,1-6H3/q+1.
What are the key properties of [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium has a molecular weight of 621.76 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium is sourced from PubChem (CID 123350482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).