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

C24H50N10 — CID 176680148

IUPAC1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCCCCC(CC)C/N=C(N)/N=C(/N)N1CCN(/C(N)=N\C(N)=N\CC(CC)CCCC)CC1
InChIInChI=1S/C24H50N10/c1-5-9-11-19(7-3)17-29-21(25)31-23(27)33-13-15-34(16-14-33)24(28)32-22(26)30-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H4,25,27,29,31)(H4,26,28,30,32)
InChIKeyYEPXANIYYNFYEL-UHFFFAOYSA-N
MW478.73 g/mol
LogP2.30
Rot. Bonds12

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

1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (PubChem CID 176680148) has the molecular formula C24H50N10 and a molecular weight of 478.73 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
PubChem CID176680148
Molecular FormulaC24H50N10
Molecular Weight478.73 g/mol
Exact Mass478.42
IUPAC Name1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCCCCC(CC)C/N=C(N)/N=C(/N)N1CCN(/C(N)=N\C(N)=N\CC(CC)CCCC)CC1
InChIInChI=1S/C24H50N10/c1-5-9-11-19(7-3)17-29-21(25)31-23(27)33-13-15-34(16-14-33)24(28)32-22(26)30-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H4,25,27,29,31)(H4,26,28,30,32)
InChIKeyYEPXANIYYNFYEL-UHFFFAOYSA-N
XLogP2.30
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 52.30
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-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (CID 176680148) is 1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is CCCCC(CC)C/N=C(N)/N=C(/N)N1CCN(/C(N)=N\C(N)=N\CC(CC)CCCC)CC1.
What is the InChIKey of 1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The InChIKey is YEPXANIYYNFYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N10/c1-5-9-11-19(7-3)17-29-21(25)31-23(27)33-13-15-34(16-14-33)24(28)32-22(26)30-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H4,25,27,29,31)(H4,26,28,30,32).
What are the key properties of 1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
1-N',4-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide has a molecular weight of 478.73 g/mol, XLogP of 2.30, 12 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-ethylhexyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is sourced from PubChem (CID 176680148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).