CID 163472697

C13H20IN6- — CID 163472697

IUPAC—
SMILESNCCN1CCN(c2nc(N)c3c(n2)C=CCC3)[I-]C1
InChIInChI=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
InChIKeySEYPWDRETIBJEH-UHFFFAOYSA-N
MW387.25 g/mol
LogP-2.94
Rot. Bonds3

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 NameCID 163472697
PubChem CID163472697
Molecular FormulaC13H20IN6-
Molecular Weight387.25 g/mol
Exact Mass387.08
IUPAC Name—
SMILESNCCN1CCN(c2nc(N)c3c(n2)C=CCC3)[I-]C1
InChIInChI=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
InChIKeySEYPWDRETIBJEH-UHFFFAOYSA-N
XLogP-2.94
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).