[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium

C24H21Cl3N9O3S+ — CID 174402229

About [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium

[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium (PubChem CID 174402229) has the molecular formula C24H21Cl3N9O3S+ and a molecular weight of 621.92 g/mol. Its IUPAC name is [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium.

Molecular Properties

• Compound Name: [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium
• PubChem CID: 174402229
• Molecular Formula: C24H21Cl3N9O3S+
• Molecular Weight: 621.92 g/mol
• Exact Mass: 620.05
• IUPAC Name: [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium
• SMILES: C[N+](Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl)=C1N=NN=N1
• InChI: InChI=1S/C24H20Cl3N9O3S/c1-35(24-31-33-34-32-24)11-13-12-40-21(19(13)27)23(38)30-20-16(22(37)29-18-3-2-14(25)10-28-18)8-15(26)9-17(20)36-4-6-39-7-5-36/h2-3,8-10,12H,4-7,11H2,1H3,(H-,28,29,30,37,38)/p+1
• InChIKey: PXVOCBUXLRIBRD-UHFFFAOYSA-O
• XLogP: 5.78
• TPSA: 136.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.92
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium?

The IUPAC name of [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium (CID 174402229) is [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium.

What is the SMILES notation for [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium?

The canonical SMILES for [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium is C[N+](Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl)=C1N=NN=N1.

What is the InChIKey of [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium?

The InChIKey is PXVOCBUXLRIBRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20Cl3N9O3S/c1-35(24-31-33-34-32-24)11-13-12-40-21(19(13)27)23(38)30-20-16(22(37)29-18-3-2-14(25)10-28-18)8-15(26)9-17(20)36-4-6-39-7-5-36/h2-3,8-10,12H,4-7,11H2,1H3,(H-,28,29,30,37,38)/p+1.

What are the key properties of [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium?

[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium has a molecular weight of 621.92 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methyl-(tetrazol-5-ylidene)azanium is sourced from PubChem (CID 174402229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).