2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine

C26H29N6S+ — CID 72721943

About 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine

2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine (PubChem CID 72721943) has the molecular formula C26H29N6S+ and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine
• PubChem CID: 72721943
• Molecular Formula: C26H29N6S+
• Molecular Weight: 457.63 g/mol
• Exact Mass: 457.22
• IUPAC Name: 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine
• SMILES: NC(N)=NCCCNc1cc(/C=C2\Sc3cccc4c3N2CCC4)cc[n+]1-c1ccccc1
• InChI: InChI=1S/C26H28N6S/c27-26(28)30-14-6-13-29-23-17-19(12-16-31(23)21-9-2-1-3-10-21)18-24-32-15-5-8-20-7-4-11-22(33-24)25(20)32/h1-4,7,9-12,16-18H,5-6,8,13-15H2,(H4,27,28,30)/p+1/b24-18-
• InChIKey: JORSMSGYOKRDQL-MOHJPFBDSA-O
• XLogP: 3.90
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine (CID 72721943) is 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine is NC(N)=NCCCNc1cc(/C=C2\Sc3cccc4c3N2CCC4)cc[n+]1-c1ccccc1.

What is the InChIKey of 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine?

The InChIKey is JORSMSGYOKRDQL-MOHJPFBDSA-O. The full InChI is InChI=1S/C26H28N6S/c27-26(28)30-14-6-13-29-23-17-19(12-16-31(23)21-9-2-1-3-10-21)18-24-32-15-5-8-20-7-4-11-22(33-24)25(20)32/h1-4,7,9-12,16-18H,5-6,8,13-15H2,(H4,27,28,30)/p+1/b24-18-.

What are the key properties of 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine?

2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine has a molecular weight of 457.63 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]pyridin-1-ium-2-yl]amino]propyl]guanidine is sourced from PubChem (CID 72721943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).