1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

C20H24I2N10 — CID 134145270

IUPAC1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESNC(=N\c1cccc(I)c1)/N=C(\N)N1CCN(/C(N)=N/C(N)=N/c2cccc(I)c2)CC1
InChIInChI=1S/C20H24I2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyPBWAAJYRJOTWFC-UHFFFAOYSA-N
MW658.29 g/mol
LogP1.74
Rot. Bonds2

About 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (PubChem CID 134145270) has the molecular formula C20H24I2N10 and a molecular weight of 658.29 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
PubChem CID134145270
Molecular FormulaC20H24I2N10
Molecular Weight658.29 g/mol
Exact Mass658.03
IUPAC Name1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESNC(=N\c1cccc(I)c1)/N=C(\N)N1CCN(/C(N)=N/C(N)=N/c2cccc(I)c2)CC1
InChIInChI=1S/C20H24I2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyPBWAAJYRJOTWFC-UHFFFAOYSA-N
XLogP1.74
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.29
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (CID 134145270) is 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is NC(=N\c1cccc(I)c1)/N=C(\N)N1CCN(/C(N)=N/C(N)=N/c2cccc(I)c2)CC1.
What is the InChIKey of 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The InChIKey is PBWAAJYRJOTWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24I2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30).
What are the key properties of 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide has a molecular weight of 658.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[N'-(3-iodophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is sourced from PubChem (CID 134145270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).