CID 147064246

C14H20I2N3O2- — CID 147064246

IUPAC—
SMILESCCC1(OC(=O)C2(C34NI3N4)N[I-]2)CC2CC1C1CCC21
InChIInChI=1S/C14H20I2N3O2/c1-2-12(6-7-5-10(12)9-4-3-8(7)9)21-11(20)13(15-17-13)14-16(18-14)19-14/h7-10,17-19H,2-6H2,1H3/q-1
InChIKeyVQKBULKLAPYLNF-UHFFFAOYSA-N
MW516.14 g/mol
LogP-1.76
Rot. Bonds4

About CID 147064246

CID 147064246 (PubChem CID 147064246) has the molecular formula C14H20I2N3O2- and a molecular weight of 516.14 g/mol.

Molecular Properties

Compound NameCID 147064246
PubChem CID147064246
Molecular FormulaC14H20I2N3O2-
Molecular Weight516.14 g/mol
Exact Mass515.97
IUPAC Name—
SMILESCCC1(OC(=O)C2(C34NI3N4)N[I-]2)CC2CC1C1CCC21
InChIInChI=1S/C14H20I2N3O2/c1-2-12(6-7-5-10(12)9-4-3-8(7)9)21-11(20)13(15-17-13)14-16(18-14)19-14/h7-10,17-19H,2-6H2,1H3/q-1
InChIKeyVQKBULKLAPYLNF-UHFFFAOYSA-N
XLogP-1.76
TPSA92.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.14
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 147064246?
The IUPAC name of CID 147064246 (CID 147064246) is not available.
What is the SMILES notation for CID 147064246?
The canonical SMILES for CID 147064246 is CCC1(OC(=O)C2(C34NI3N4)N[I-]2)CC2CC1C1CCC21.
What is the InChIKey of CID 147064246?
The InChIKey is VQKBULKLAPYLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20I2N3O2/c1-2-12(6-7-5-10(12)9-4-3-8(7)9)21-11(20)13(15-17-13)14-16(18-14)19-14/h7-10,17-19H,2-6H2,1H3/q-1.
What are the key properties of CID 147064246?
CID 147064246 has a molecular weight of 516.14 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147064246 is sourced from PubChem (CID 147064246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).