6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C23H28BrN6O2+ — CID 73280915

IUPAC6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c(C)[n+]2c(n1-c1ccc(Br)cc1)N=C1C2C(=O)N(CCN2CCCCC2)C(=O)N1C
InChIInChI=1S/C23H28BrN6O2/c1-15-16(2)30-19-20(25-22(30)29(15)18-9-7-17(24)8-10-18)26(3)23(32)28(21(19)31)14-13-27-11-5-4-6-12-27/h7-10,19H,4-6,11-14H2,1-3H3/q+1
InChIKeyNCDRPTKZQBYNCQ-UHFFFAOYSA-N
MW500.42 g/mol
LogP3.11
Rot. Bonds4

About 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73280915) has the molecular formula C23H28BrN6O2+ and a molecular weight of 500.42 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73280915
Molecular FormulaC23H28BrN6O2+
Molecular Weight500.42 g/mol
Exact Mass499.15
IUPAC Name6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c(C)[n+]2c(n1-c1ccc(Br)cc1)N=C1C2C(=O)N(CCN2CCCCC2)C(=O)N1C
InChIInChI=1S/C23H28BrN6O2/c1-15-16(2)30-19-20(25-22(30)29(15)18-9-7-17(24)8-10-18)26(3)23(32)28(21(19)31)14-13-27-11-5-4-6-12-27/h7-10,19H,4-6,11-14H2,1-3H3/q+1
InChIKeyNCDRPTKZQBYNCQ-UHFFFAOYSA-N
XLogP3.11
TPSA65.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73280915) is 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c(C)[n+]2c(n1-c1ccc(Br)cc1)N=C1C2C(=O)N(CCN2CCCCC2)C(=O)N1C.
What is the InChIKey of 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is NCDRPTKZQBYNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN6O2/c1-15-16(2)30-19-20(25-22(30)29(15)18-9-7-17(24)8-10-18)26(3)23(32)28(21(19)31)14-13-27-11-5-4-6-12-27/h7-10,19H,4-6,11-14H2,1-3H3/q+1.
What are the key properties of 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 500.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73280915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).