N,N'-bis(pentan-3-ylideneamino)hexanediamide

C16H30N4O2 — CID 4047156

IUPACN,N'-bis(pentan-3-ylideneamino)hexanediamide
SMILESCCC(CC)=NNC(=O)CCCCC(=O)NN=C(CC)CC
InChIInChI=1S/C16H30N4O2/c1-5-13(6-2)17-19-15(21)11-9-10-12-16(22)20-18-14(7-3)8-4/h5-12H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyWVURBORVQMKDRD-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.13
Rot. Bonds11

About N,N'-bis(pentan-3-ylideneamino)hexanediamide

N,N'-bis(pentan-3-ylideneamino)hexanediamide (PubChem CID 4047156) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is N,N'-bis(pentan-3-ylideneamino)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(pentan-3-ylideneamino)hexanediamide
PubChem CID4047156
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC NameN,N'-bis(pentan-3-ylideneamino)hexanediamide
SMILESCCC(CC)=NNC(=O)CCCCC(=O)NN=C(CC)CC
InChIInChI=1S/C16H30N4O2/c1-5-13(6-2)17-19-15(21)11-9-10-12-16(22)20-18-14(7-3)8-4/h5-12H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyWVURBORVQMKDRD-UHFFFAOYSA-N
XLogP3.13
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(pentan-3-ylideneamino)hexanediamide?
The IUPAC name of N,N'-bis(pentan-3-ylideneamino)hexanediamide (CID 4047156) is N,N'-bis(pentan-3-ylideneamino)hexanediamide.
What is the SMILES notation for N,N'-bis(pentan-3-ylideneamino)hexanediamide?
The canonical SMILES for N,N'-bis(pentan-3-ylideneamino)hexanediamide is CCC(CC)=NNC(=O)CCCCC(=O)NN=C(CC)CC.
What is the InChIKey of N,N'-bis(pentan-3-ylideneamino)hexanediamide?
The InChIKey is WVURBORVQMKDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-5-13(6-2)17-19-15(21)11-9-10-12-16(22)20-18-14(7-3)8-4/h5-12H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of N,N'-bis(pentan-3-ylideneamino)hexanediamide?
N,N'-bis(pentan-3-ylideneamino)hexanediamide has a molecular weight of 310.44 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(pentan-3-ylideneamino)hexanediamide is sourced from PubChem (CID 4047156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).