N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide

C23H44N4O2 — CID 3276217

IUPACN,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide
SMILESCC(C)CC(CC(C)C)=NNC(=O)CCCC(=O)NN=C(CC(C)C)CC(C)C
InChIInChI=1S/C23H44N4O2/c1-16(2)12-20(13-17(3)4)24-26-22(28)10-9-11-23(29)27-25-21(14-18(5)6)15-19(7)8/h16-19H,9-15H2,1-8H3,(H,26,28)(H,27,29)
InChIKeyNIACGDWIDNVGIK-UHFFFAOYSA-N
MW408.63 g/mol
LogP5.29
Rot. Bonds14

About N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide

N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide (PubChem CID 3276217) has the molecular formula C23H44N4O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide.

Molecular Properties

Compound NameN,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide
PubChem CID3276217
Molecular FormulaC23H44N4O2
Molecular Weight408.63 g/mol
Exact Mass408.35
IUPAC NameN,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide
SMILESCC(C)CC(CC(C)C)=NNC(=O)CCCC(=O)NN=C(CC(C)C)CC(C)C
InChIInChI=1S/C23H44N4O2/c1-16(2)12-20(13-17(3)4)24-26-22(28)10-9-11-23(29)27-25-21(14-18(5)6)15-19(7)8/h16-19H,9-15H2,1-8H3,(H,26,28)(H,27,29)
InChIKeyNIACGDWIDNVGIK-UHFFFAOYSA-N
XLogP5.29
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide?
The IUPAC name of N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide (CID 3276217) is N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide.
What is the SMILES notation for N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide?
The canonical SMILES for N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide is CC(C)CC(CC(C)C)=NNC(=O)CCCC(=O)NN=C(CC(C)C)CC(C)C.
What is the InChIKey of N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide?
The InChIKey is NIACGDWIDNVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O2/c1-16(2)12-20(13-17(3)4)24-26-22(28)10-9-11-23(29)27-25-21(14-18(5)6)15-19(7)8/h16-19H,9-15H2,1-8H3,(H,26,28)(H,27,29).
What are the key properties of N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide?
N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide has a molecular weight of 408.63 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,6-dimethylheptan-4-ylideneamino)pentanediamide is sourced from PubChem (CID 3276217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).