carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)

C31H51FeN3O8S — CID 162278530

About carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)

carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+) (PubChem CID 162278530) has the molecular formula C31H51FeN3O8S and a molecular weight of 681.67 g/mol. Its IUPAC name is carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+).

Molecular Properties

• Compound Name: carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)
• PubChem CID: 162278530
• Molecular Formula: C31H51FeN3O8S
• Molecular Weight: 681.67 g/mol
• Exact Mass: 681.27
• IUPAC Name: carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)
• SMILES: C1CCCC1.CC(=O)SCc1ccc([N+](=O)[O-])c(C(C)OC(=O)NCCOCCOCCNC(=O)C2CCCC2)c1.[CH3-].[CH3-].[Fe+2]
• InChI: InChI=1S/C24H35N3O8S.C5H10.2CH3.Fe/c1-17(21-15-19(16-36-18(2)28)7-8-22(21)27(31)32)35-24(30)26-10-12-34-14-13-33-11-9-25-23(29)20-5-3-4-6-20;1-2-4-5-3-1;;;/h7-8,15,17,20H,3-6,9-14,16H2,1-2H3,(H,25,29)(H,26,30);1-5H2;2*1H3;/q;;2*-1;+2
• InChIKey: RLHJJHWSUWZQBB-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 146.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)?

The IUPAC name of carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+) (CID 162278530) is carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+).

What is the SMILES notation for carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)?

The canonical SMILES for carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+) is C1CCCC1.CC(=O)SCc1ccc([N+](=O)[O-])c(C(C)OC(=O)NCCOCCOCCNC(=O)C2CCCC2)c1.[CH3-].[CH3-].[Fe+2].

What is the InChIKey of carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)?

The InChIKey is RLHJJHWSUWZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O8S.C5H10.2CH3.Fe/c1-17(21-15-19(16-36-18(2)28)7-8-22(21)27(31)32)35-24(30)26-10-12-34-14-13-33-11-9-25-23(29)20-5-3-4-6-20;1-2-4-5-3-1;;;/h7-8,15,17,20H,3-6,9-14,16H2,1-2H3,(H,25,29)(H,26,30);1-5H2;2*1H3;/q;;2*-1;+2.

What are the key properties of carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)?

carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+) has a molecular weight of 681.67 g/mol, XLogP of 6.35, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+) is sourced from PubChem (CID 162278530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).