1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine

C27H41N7O2S — CID 89336623

About 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine

1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine (PubChem CID 89336623) has the molecular formula C27H41N7O2S and a molecular weight of 527.74 g/mol. Its IUPAC name is 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine.

Molecular Properties

• Compound Name: 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine
• PubChem CID: 89336623
• Molecular Formula: C27H41N7O2S
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.30
• IUPAC Name: 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine
• SMILES: C=C(N/C(=N\C(C)C)N/C(N)=N/CC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1)N(C)C
• InChI: InChI=1S/C27H41N7O2S/c1-19(2)31-27(32-20(3)34(4)5)33-26(28)29-17-21-13-15-22(16-14-21)18-30-37(35,36)25-12-8-10-23-9-6-7-11-24(23)25/h6-12,19,21-22,30H,3,13-18H2,1-2,4-5H3,(H4,28,29,31,32,33)
• InChIKey: AEJNRQPSAXKDBS-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 124.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?

The IUPAC name of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine (CID 89336623) is 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine.

What is the SMILES notation for 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?

The canonical SMILES for 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine is C=C(N/C(=N\C(C)C)N/C(N)=N/CC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1)N(C)C.

What is the InChIKey of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?

The InChIKey is AEJNRQPSAXKDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O2S/c1-19(2)31-27(32-20(3)34(4)5)33-26(28)29-17-21-13-15-22(16-14-21)18-30-37(35,36)25-12-8-10-23-9-6-7-11-24(23)25/h6-12,19,21-22,30H,3,13-18H2,1-2,4-5H3,(H4,28,29,31,32,33).

What are the key properties of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?

1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine has a molecular weight of 527.74 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 89336623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).