CID 163472697

C₁₃H₂₀IN₆- — CID 163472697

About CID 163472697

CID 163472697 (PubChem CID 163472697) has the molecular formula C₁₃H₂₀IN₆- and a molecular weight of 387.25 g/mol.

Molecular Properties

• Compound Name: CID 163472697
• PubChem CID: 163472697
• Molecular Formula: C₁₃H₂₀IN₆-
• Molecular Weight: 387.25 g/mol
• Exact Mass: 387.08
• IUPAC Name: —
• SMILES: NCCN1CCN(c2nc(N)c3c(n2)C=CCC3)[I-]C1
• InChI: InChI=1S/C13H20IN6/c15-5-6-19-7-8-20(14-9-19)13-17-11-4-2-1-3-10(11)12(16)18-13/h2,4H,1,3,5-9,15H2,(H2,16,17,18)/q-1
• InChIKey: SEYPWDRETIBJEH-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 84.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.25
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163472697?

The IUPAC name of CID 163472697 (CID 163472697) is not available.

What is the SMILES notation for CID 163472697?

The canonical SMILES for CID 163472697 is NCCN1CCN(c2nc(N)c3c(n2)C=CCC3)[I-]C1.

What is the InChIKey of CID 163472697?

The InChIKey is SEYPWDRETIBJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN6/c15-5-6-19-7-8-20(14-9-19)13-17-11-4-2-1-3-10(11)12(16)18-13/h2,4H,1,3,5-9,15H2,(H2,16,17,18)/q-1.

What are the key properties of CID 163472697?

CID 163472697 has a molecular weight of 387.25 g/mol, XLogP of -2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163472697 is sourced from PubChem (CID 163472697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163472697 — identifiers, structure, computed properties (public domain)

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