CID 163889429

C24H25IN4O8P- — CID 163889429

IUPAC—
SMILESO=C1c2cccc(Oc3cc4c(cc3[N+](=O)[O-])OCCC4OP(=O)(N3CC3)N3C[I-]3)c2CCN1C1COC1
InChIInChI=1S/C24H25IN4O8P/c30-24-17-2-1-3-20(16(17)4-6-27(24)15-12-34-13-15)36-23-10-18-21(5-9-35-22(18)11-19(23)29(31)32)37-38(33,26-7-8-26)28-14-25-28/h1-3,10-11,15,21H,4-9,12-14H2/q-1
InChIKeyLTOPDSREEICHGS-UHFFFAOYSA-N
MW655.36 g/mol
LogP0.33
Rot. Bonds8

About CID 163889429

CID 163889429 (PubChem CID 163889429) has the molecular formula C24H25IN4O8P- and a molecular weight of 655.36 g/mol.

Molecular Properties

Compound NameCID 163889429
PubChem CID163889429
Molecular FormulaC24H25IN4O8P-
Molecular Weight655.36 g/mol
Exact Mass655.05
IUPAC Name—
SMILESO=C1c2cccc(Oc3cc4c(cc3[N+](=O)[O-])OCCC4OP(=O)(N3CC3)N3C[I-]3)c2CCN1C1COC1
InChIInChI=1S/C24H25IN4O8P/c30-24-17-2-1-3-20(16(17)4-6-27(24)15-12-34-13-15)36-23-10-18-21(5-9-35-22(18)11-19(23)29(31)32)37-38(33,26-7-8-26)28-14-25-28/h1-3,10-11,15,21H,4-9,12-14H2/q-1
InChIKeyLTOPDSREEICHGS-UHFFFAOYSA-N
XLogP0.33
TPSA123.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.36
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163889429?
The IUPAC name of CID 163889429 (CID 163889429) is not available.
What is the SMILES notation for CID 163889429?
The canonical SMILES for CID 163889429 is O=C1c2cccc(Oc3cc4c(cc3[N+](=O)[O-])OCCC4OP(=O)(N3CC3)N3C[I-]3)c2CCN1C1COC1.
What is the InChIKey of CID 163889429?
The InChIKey is LTOPDSREEICHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN4O8P/c30-24-17-2-1-3-20(16(17)4-6-27(24)15-12-34-13-15)36-23-10-18-21(5-9-35-22(18)11-19(23)29(31)32)37-38(33,26-7-8-26)28-14-25-28/h1-3,10-11,15,21H,4-9,12-14H2/q-1.
What are the key properties of CID 163889429?
CID 163889429 has a molecular weight of 655.36 g/mol, XLogP of 0.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163889429 is sourced from PubChem (CID 163889429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).