1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

C22H46N10 — CID 176680219

IUPAC1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCCCCC(C)C/N=C(N)/N=C(/N)N1CCN(/C(N)=N\C(N)=N\CC(C)CCCC)CC1
InChIInChI=1S/C22H46N10/c1-5-7-9-17(3)15-27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-16-18(4)10-8-6-2/h17-18H,5-16H2,1-4H3,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyCHGNQPNIGLWMLY-UHFFFAOYSA-N
MW450.68 g/mol
LogP1.52
Rot. Bonds10

About 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (PubChem CID 176680219) has the molecular formula C22H46N10 and a molecular weight of 450.68 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
PubChem CID176680219
Molecular FormulaC22H46N10
Molecular Weight450.68 g/mol
Exact Mass450.39
IUPAC Name1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCCCCC(C)C/N=C(N)/N=C(/N)N1CCN(/C(N)=N\C(N)=N\CC(C)CCCC)CC1
InChIInChI=1S/C22H46N10/c1-5-7-9-17(3)15-27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-16-18(4)10-8-6-2/h17-18H,5-16H2,1-4H3,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyCHGNQPNIGLWMLY-UHFFFAOYSA-N
XLogP1.52
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 51.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (CID 176680219) is 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is CCCCC(C)C/N=C(N)/N=C(/N)N1CCN(/C(N)=N\C(N)=N\CC(C)CCCC)CC1.
What is the InChIKey of 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The InChIKey is CHGNQPNIGLWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N10/c1-5-7-9-17(3)15-27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-16-18(4)10-8-6-2/h17-18H,5-16H2,1-4H3,(H4,23,25,27,29)(H4,24,26,28,30).
What are the key properties of 1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
1-N',4-N'-bis[N'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide has a molecular weight of 450.68 g/mol, XLogP of 1.52, 10 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'-(2-methylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is sourced from PubChem (CID 176680219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).