N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide

C21H16Cl3N5O2 — CID 135753588

About N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide

N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 135753588) has the molecular formula C21H16Cl3N5O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

• Compound Name: N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
• PubChem CID: 135753588
• Molecular Formula: C21H16Cl3N5O2
• Molecular Weight: 476.75 g/mol
• Exact Mass: 475.04
• IUPAC Name: N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
• SMILES: O=[N+]([O-])N=C1N[C@@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C21H16Cl3N5O2/c22-16-6-2-14(3-7-16)19-20(15-4-8-17(23)9-5-15)28(21(26-19)27-29(30)31)12-13-1-10-18(24)25-11-13/h1-11,19-20H,12H2,(H,26,27)/t19-,20-/m0/s1
• InChIKey: GNJLUSHETYTPAI-PMACEKPBSA-N
• XLogP: 5.48
• TPSA: 83.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.75
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

The IUPAC name of N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (CID 135753588) is N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.

What is the SMILES notation for N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

The canonical SMILES for N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is O=[N+]([O-])N=C1N[C@@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)nc1.

What is the InChIKey of N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

The InChIKey is GNJLUSHETYTPAI-PMACEKPBSA-N. The full InChI is InChI=1S/C21H16Cl3N5O2/c22-16-6-2-14(3-7-16)19-20(15-4-8-17(23)9-5-15)28(21(26-19)27-29(30)31)12-13-1-10-18(24)25-11-13/h1-11,19-20H,12H2,(H,26,27)/t19-,20-/m0/s1.

What are the key properties of N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 476.75 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 135753588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).