2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine

C23H26Cl2N8O4 — CID 141227600

IUPAC2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine
SMILESO=[N+]([O-])/C(=C\C/C=C(/C1NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-])C1NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H26Cl2N8O4/c24-20-6-4-16(12-28-20)14-30-10-8-26-22(30)18(32(34)35)2-1-3-19(33(36)37)23-27-9-11-31(23)15-17-5-7-21(25)29-13-17/h2-7,12-13,22-23,26-27H,1,8-11,14-15H2/b18-2-,19-3-
InChIKeyFMQAMZVNNWVAQS-JPNGVUTISA-N
MW549.42 g/mol
LogP2.66
Rot. Bonds10

About 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine

2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine (PubChem CID 141227600) has the molecular formula C23H26Cl2N8O4 and a molecular weight of 549.42 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine
PubChem CID141227600
Molecular FormulaC23H26Cl2N8O4
Molecular Weight549.42 g/mol
Exact Mass548.15
IUPAC Name2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine
SMILESO=[N+]([O-])/C(=C\C/C=C(/C1NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-])C1NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H26Cl2N8O4/c24-20-6-4-16(12-28-20)14-30-10-8-26-22(30)18(32(34)35)2-1-3-19(33(36)37)23-27-9-11-31(23)15-17-5-7-21(25)29-13-17/h2-7,12-13,22-23,26-27H,1,8-11,14-15H2/b18-2-,19-3-
InChIKeyFMQAMZVNNWVAQS-JPNGVUTISA-N
XLogP2.66
TPSA142.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine (CID 141227600) is 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine is O=[N+]([O-])/C(=C\C/C=C(/C1NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-])C1NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine?
The InChIKey is FMQAMZVNNWVAQS-JPNGVUTISA-N. The full InChI is InChI=1S/C23H26Cl2N8O4/c24-20-6-4-16(12-28-20)14-30-10-8-26-22(30)18(32(34)35)2-1-3-19(33(36)37)23-27-9-11-31(23)15-17-5-7-21(25)29-13-17/h2-7,12-13,22-23,26-27H,1,8-11,14-15H2/b18-2-,19-3-.
What are the key properties of 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine?
2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine has a molecular weight of 549.42 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 141227600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).