4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione

C34H48N8O4+2 — CID 19843401

IUPAC4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione
SMILESCC(C(C)N1CC(=O)N(C[N+]2(c3ccccc3)CCNCC2)C(=O)C1)N1CC(=O)N(C[N+]2(c3ccccc3)CCNCC2)C(=O)C1
InChIInChI=1S/C34H48N8O4/c1-27(37-21-31(43)39(32(44)22-37)25-41(17-13-35-14-18-41)29-9-5-3-6-10-29)28(2)38-23-33(45)40(34(46)24-38)26-42(19-15-36-16-20-42)30-11-7-4-8-12-30/h3-12,27-28,35-36H,13-26H2,1-2H3/q+2
InChIKeyLGRNAXNOWZXMJU-UHFFFAOYSA-N
MW632.81 g/mol
LogP0.24
Rot. Bonds9

About 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione

4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione (PubChem CID 19843401) has the molecular formula C34H48N8O4+2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione
PubChem CID19843401
Molecular FormulaC34H48N8O4+2
Molecular Weight632.81 g/mol
Exact Mass632.38
IUPAC Name4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione
SMILESCC(C(C)N1CC(=O)N(C[N+]2(c3ccccc3)CCNCC2)C(=O)C1)N1CC(=O)N(C[N+]2(c3ccccc3)CCNCC2)C(=O)C1
InChIInChI=1S/C34H48N8O4/c1-27(37-21-31(43)39(32(44)22-37)25-41(17-13-35-14-18-41)29-9-5-3-6-10-29)28(2)38-23-33(45)40(34(46)24-38)26-42(19-15-36-16-20-42)30-11-7-4-8-12-30/h3-12,27-28,35-36H,13-26H2,1-2H3/q+2
InChIKeyLGRNAXNOWZXMJU-UHFFFAOYSA-N
XLogP0.24
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.81
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione (CID 19843401) is 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione is CC(C(C)N1CC(=O)N(C[N+]2(c3ccccc3)CCNCC2)C(=O)C1)N1CC(=O)N(C[N+]2(c3ccccc3)CCNCC2)C(=O)C1.
What is the InChIKey of 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione?
The InChIKey is LGRNAXNOWZXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O4/c1-27(37-21-31(43)39(32(44)22-37)25-41(17-13-35-14-18-41)29-9-5-3-6-10-29)28(2)38-23-33(45)40(34(46)24-38)26-42(19-15-36-16-20-42)30-11-7-4-8-12-30/h3-12,27-28,35-36H,13-26H2,1-2H3/q+2.
What are the key properties of 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione?
4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione has a molecular weight of 632.81 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 19843401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).