[2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium

C23H26Cl3N5O3PS+ — CID 173218327

About [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium

[2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium (PubChem CID 173218327) has the molecular formula C23H26Cl3N5O3PS+ and a molecular weight of 589.89 g/mol. Its IUPAC name is [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium.

Molecular Properties

• Compound Name: [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium
• PubChem CID: 173218327
• Molecular Formula: C23H26Cl3N5O3PS+
• Molecular Weight: 589.89 g/mol
• Exact Mass: 588.06
• IUPAC Name: [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CNCCN[PH+](C)C)c1Cl
• InChI: InChI=1S/C23H25Cl3N5O3PS/c1-34-17-9-15(25)8-16(22(32)30-18-5-4-14(24)11-28-18)20(17)31-23(33)21-19(26)13(12-36-21)10-27-6-7-29-35(2)3/h4-5,8-9,11-12,27,29H,6-7,10H2,1-3H3,(H,31,33)(H,28,30,32)/p+1
• InChIKey: CNINJCNODZOGQW-UHFFFAOYSA-O
• XLogP: 5.68
• TPSA: 104.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.89
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium?

The IUPAC name of [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium (CID 173218327) is [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium.

What is the SMILES notation for [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium?

The canonical SMILES for [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CNCCN[PH+](C)C)c1Cl.

What is the InChIKey of [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium?

The InChIKey is CNINJCNODZOGQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25Cl3N5O3PS/c1-34-17-9-15(25)8-16(22(32)30-18-5-4-14(24)11-28-18)20(17)31-23(33)21-19(26)13(12-36-21)10-27-6-7-29-35(2)3/h4-5,8-9,11-12,27,29H,6-7,10H2,1-3H3,(H,31,33)(H,28,30,32)/p+1.

What are the key properties of [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium?

[2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium has a molecular weight of 589.89 g/mol, XLogP of 5.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]thiophen-3-yl]methylamino]ethylamino]-dimethylphosphanium is sourced from PubChem (CID 173218327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).