CID 152785997

C17H26I2N3O2- — CID 152785997

IUPAC—
SMILESCCC(C)C1(OC(=O)C2(C34NI3N4)N[I-]2)CC2CCC1C1CCC21
InChIInChI=1S/C17H26I2N3O2/c1-3-9(2)15(8-10-4-7-13(15)12-6-5-11(10)12)24-14(23)16(18-20-16)17-19(21-17)22-17/h9-13,20-22H,3-8H2,1-2H3/q-1
InChIKeyQOZSISRHTJFIBY-UHFFFAOYSA-N
MW558.22 g/mol
LogP-0.73
Rot. Bonds5

About CID 152785997

CID 152785997 (PubChem CID 152785997) has the molecular formula C17H26I2N3O2- and a molecular weight of 558.22 g/mol.

Molecular Properties

Compound NameCID 152785997
PubChem CID152785997
Molecular FormulaC17H26I2N3O2-
Molecular Weight558.22 g/mol
Exact Mass558.01
IUPAC Name—
SMILESCCC(C)C1(OC(=O)C2(C34NI3N4)N[I-]2)CC2CCC1C1CCC21
InChIInChI=1S/C17H26I2N3O2/c1-3-9(2)15(8-10-4-7-13(15)12-6-5-11(10)12)24-14(23)16(18-20-16)17-19(21-17)22-17/h9-13,20-22H,3-8H2,1-2H3/q-1
InChIKeyQOZSISRHTJFIBY-UHFFFAOYSA-N
XLogP-0.73
TPSA92.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.22
LogP ≤ 5-0.73
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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Related Compounds

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2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of CID 152785997?
The IUPAC name of CID 152785997 (CID 152785997) is not available.
What is the SMILES notation for CID 152785997?
The canonical SMILES for CID 152785997 is CCC(C)C1(OC(=O)C2(C34NI3N4)N[I-]2)CC2CCC1C1CCC21.
What is the InChIKey of CID 152785997?
The InChIKey is QOZSISRHTJFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26I2N3O2/c1-3-9(2)15(8-10-4-7-13(15)12-6-5-11(10)12)24-14(23)16(18-20-16)17-19(21-17)22-17/h9-13,20-22H,3-8H2,1-2H3/q-1.
What are the key properties of CID 152785997?
CID 152785997 has a molecular weight of 558.22 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152785997 is sourced from PubChem (CID 152785997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).