2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide

C22H20Cl6N4O2 — CID 134841535

IUPAC2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide
SMILESO=C(N(CC=CCl)c1ccccn1)C(Cl)(Cl)CCC(Cl)(Cl)C(=O)N(CC=CCl)c1ccccn1
InChIInChI=1S/C22H20Cl6N4O2/c23-11-5-15-31(17-7-1-3-13-29-17)19(33)21(25,26)9-10-22(27,28)20(34)32(16-6-12-24)18-8-2-4-14-30-18/h1-8,11-14H,9-10,15-16H2
InChIKeyUUUIJHLLDQBFNM-UHFFFAOYSA-N
MW585.15 g/mol
LogP6.48
Rot. Bonds11

About 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide

2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide (PubChem CID 134841535) has the molecular formula C22H20Cl6N4O2 and a molecular weight of 585.15 g/mol. Its IUPAC name is 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide.

Molecular Properties

Compound Name2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide
PubChem CID134841535
Molecular FormulaC22H20Cl6N4O2
Molecular Weight585.15 g/mol
Exact Mass581.97
IUPAC Name2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide
SMILESO=C(N(CC=CCl)c1ccccn1)C(Cl)(Cl)CCC(Cl)(Cl)C(=O)N(CC=CCl)c1ccccn1
InChIInChI=1S/C22H20Cl6N4O2/c23-11-5-15-31(17-7-1-3-13-29-17)19(33)21(25,26)9-10-22(27,28)20(34)32(16-6-12-24)18-8-2-4-14-30-18/h1-8,11-14H,9-10,15-16H2
InChIKeyUUUIJHLLDQBFNM-UHFFFAOYSA-N
XLogP6.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.15
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide?
The IUPAC name of 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide (CID 134841535) is 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide.
What is the SMILES notation for 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide?
The canonical SMILES for 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide is O=C(N(CC=CCl)c1ccccn1)C(Cl)(Cl)CCC(Cl)(Cl)C(=O)N(CC=CCl)c1ccccn1.
What is the InChIKey of 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide?
The InChIKey is UUUIJHLLDQBFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl6N4O2/c23-11-5-15-31(17-7-1-3-13-29-17)19(33)21(25,26)9-10-22(27,28)20(34)32(16-6-12-24)18-8-2-4-14-30-18/h1-8,11-14H,9-10,15-16H2.
What are the key properties of 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide?
2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide has a molecular weight of 585.15 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetrachloro-N,N'-bis(3-chloroprop-2-enyl)-N,N'-dipyridin-2-ylhexanediamide is sourced from PubChem (CID 134841535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).