[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium

C₁₉H₂₅N₈O+ — CID 145100005

About [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium

[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium (PubChem CID 145100005) has the molecular formula C₁₉H₂₅N₈O+ and a molecular weight of 381.46 g/mol. Its IUPAC name is [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium.

Molecular Properties

• Compound Name: [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium
• PubChem CID: 145100005
• Molecular Formula: C₁₉H₂₅N₈O+
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.21
• IUPAC Name: [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium
• SMILES: [H]/N=C/c1cc(NC(=O)NC/C(=C/C(C)=N/[H])[NH2+]C)ncc1Nc1ccnc(C)c1
• InChI: InChI=1S/C19H24N8O/c1-12(21)6-16(22-3)10-25-19(28)27-18-8-14(9-20)17(11-24-18)26-15-4-5-23-13(2)7-15/h4-9,11,20-22H,10H2,1-3H3,(H,23,26)(H2,24,25,27,28)/p+1/b16-6-,20-9+,21-12+
• InChIKey: PJTMJNDWBAFVJX-WFNAVYPESA-O
• XLogP: 1.76
• TPSA: 143.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?

The IUPAC name of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium (CID 145100005) is [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium.

What is the SMILES notation for [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?

The canonical SMILES for [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium is [H]/N=C/c1cc(NC(=O)NC/C(=C/C(C)=N/[H])[NH2+]C)ncc1Nc1ccnc(C)c1.

What is the InChIKey of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?

The InChIKey is PJTMJNDWBAFVJX-WFNAVYPESA-O. The full InChI is InChI=1S/C19H24N8O/c1-12(21)6-16(22-3)10-25-19(28)27-18-8-14(9-20)17(11-24-18)26-15-4-5-23-13(2)7-15/h4-9,11,20-22H,10H2,1-3H3,(H,23,26)(H2,24,25,27,28)/p+1/b16-6-,20-9+,21-12+.

What are the key properties of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?

[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium has a molecular weight of 381.46 g/mol, XLogP of 1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium is sourced from PubChem (CID 145100005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145100005 — identifiers, structure, computed properties (public domain)

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