CID 171557434

C20H20F3IN3O7- — CID 171557434

IUPAC—
SMILESO=C(O)C1=C[I-]N=C(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](CO)[C@H]3O)C=C1
InChIInChI=1S/C20H20F3IN3O7/c21-20(22,23)12-2-1-3-13(25-12)26-15-11(7-28)16(29)19(9-33-18(15)34-19)8-32-14-5-4-10(17(30)31)6-24-27-14/h1-6,11,15-16,18,28-29H,7-9H2,(H,25,26)(H,30,31)/q-1/t11-,15-,16-,18+,19+/m1/s1
InChIKeyHWWVXEGJXMURRN-OCONWOPSSA-N
MW598.29 g/mol
LogP-2.07
Rot. Bonds6

About CID 171557434

CID 171557434 (PubChem CID 171557434) has the molecular formula C20H20F3IN3O7- and a molecular weight of 598.29 g/mol.

Molecular Properties

Compound NameCID 171557434
PubChem CID171557434
Molecular FormulaC20H20F3IN3O7-
Molecular Weight598.29 g/mol
Exact Mass598.03
IUPAC Name—
SMILESO=C(O)C1=C[I-]N=C(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](CO)[C@H]3O)C=C1
InChIInChI=1S/C20H20F3IN3O7/c21-20(22,23)12-2-1-3-13(25-12)26-15-11(7-28)16(29)19(9-33-18(15)34-19)8-32-14-5-4-10(17(30)31)6-24-27-14/h1-6,11,15-16,18,28-29H,7-9H2,(H,25,26)(H,30,31)/q-1/t11-,15-,16-,18+,19+/m1/s1
InChIKeyHWWVXEGJXMURRN-OCONWOPSSA-N
XLogP-2.07
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.29
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171557434?
The IUPAC name of CID 171557434 (CID 171557434) is not available.
What is the SMILES notation for CID 171557434?
The canonical SMILES for CID 171557434 is O=C(O)C1=C[I-]N=C(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](CO)[C@H]3O)C=C1.
What is the InChIKey of CID 171557434?
The InChIKey is HWWVXEGJXMURRN-OCONWOPSSA-N. The full InChI is InChI=1S/C20H20F3IN3O7/c21-20(22,23)12-2-1-3-13(25-12)26-15-11(7-28)16(29)19(9-33-18(15)34-19)8-32-14-5-4-10(17(30)31)6-24-27-14/h1-6,11,15-16,18,28-29H,7-9H2,(H,25,26)(H,30,31)/q-1/t11-,15-,16-,18+,19+/m1/s1.
What are the key properties of CID 171557434?
CID 171557434 has a molecular weight of 598.29 g/mol, XLogP of -2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171557434 is sourced from PubChem (CID 171557434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).