1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide

C23H30N10O2 — CID 21195032

IUPAC1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
SMILESCC(=O)c1cccc(/N=C(/CCC/C(=N\c2cccc(C(C)=O)c2)NN=C(N)N)NN=C(N)N)c1
InChIInChI=1S/C23H30N10O2/c1-14(34)16-6-3-8-18(12-16)28-20(30-32-22(24)25)10-5-11-21(31-33-23(26)27)29-19-9-4-7-17(13-19)15(2)35/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)(H4,24,25,32)(H4,26,27,33)
InChIKeyFEXOLAOEFJXUDT-UHFFFAOYSA-N
MW478.56 g/mol
LogP1.58
Rot. Bonds10

About 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide

1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide (PubChem CID 21195032) has the molecular formula C23H30N10O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide.

Molecular Properties

Compound Name1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
PubChem CID21195032
Molecular FormulaC23H30N10O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
SMILESCC(=O)c1cccc(/N=C(/CCC/C(=N\c2cccc(C(C)=O)c2)NN=C(N)N)NN=C(N)N)c1
InChIInChI=1S/C23H30N10O2/c1-14(34)16-6-3-8-18(12-16)28-20(30-32-22(24)25)10-5-11-21(31-33-23(26)27)29-19-9-4-7-17(13-19)15(2)35/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)(H4,24,25,32)(H4,26,27,33)
InChIKeyFEXOLAOEFJXUDT-UHFFFAOYSA-N
XLogP1.58
TPSA211.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
The IUPAC name of 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide (CID 21195032) is 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide.
What is the SMILES notation for 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
The canonical SMILES for 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide is CC(=O)c1cccc(/N=C(/CCC/C(=N\c2cccc(C(C)=O)c2)NN=C(N)N)NN=C(N)N)c1.
What is the InChIKey of 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
The InChIKey is FEXOLAOEFJXUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O2/c1-14(34)16-6-3-8-18(12-16)28-20(30-32-22(24)25)10-5-11-21(31-33-23(26)27)29-19-9-4-7-17(13-19)15(2)35/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)(H4,24,25,32)(H4,26,27,33).
What are the key properties of 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide has a molecular weight of 478.56 g/mol, XLogP of 1.58, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide is sourced from PubChem (CID 21195032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).