CID 169252962

C26H30FIN5O2- — CID 169252962

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]CC(C)C(C)CCNc1cnccc1-2
InChIInChI=1S/C26H30FIN5O2/c1-14-7-10-30-20-13-29-9-8-16(20)22-24(32-19-6-4-5-17(27)25(19)35-3)21-23(33-22)18(12-31-26(21)34)28-11-15(14)2/h4-6,8-9,13-15,18,30,32-33H,7,10-12H2,1-3H3,(H,31,34)/q-1
InChIKeyUVXKCHXUDZCVGS-UHFFFAOYSA-N
MW590.46 g/mol
LogP1.93
Rot. Bonds3

About CID 169252962

CID 169252962 (PubChem CID 169252962) has the molecular formula C26H30FIN5O2- and a molecular weight of 590.46 g/mol.

Molecular Properties

Compound NameCID 169252962
PubChem CID169252962
Molecular FormulaC26H30FIN5O2-
Molecular Weight590.46 g/mol
Exact Mass590.14
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]CC(C)C(C)CCNc1cnccc1-2
InChIInChI=1S/C26H30FIN5O2/c1-14-7-10-30-20-13-29-9-8-16(20)22-24(32-19-6-4-5-17(27)25(19)35-3)21-23(33-22)18(12-31-26(21)34)28-11-15(14)2/h4-6,8-9,13-15,18,30,32-33H,7,10-12H2,1-3H3,(H,31,34)/q-1
InChIKeyUVXKCHXUDZCVGS-UHFFFAOYSA-N
XLogP1.93
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.46
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169252962?
The IUPAC name of CID 169252962 (CID 169252962) is not available.
What is the SMILES notation for CID 169252962?
The canonical SMILES for CID 169252962 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]CC(C)C(C)CCNc1cnccc1-2.
What is the InChIKey of CID 169252962?
The InChIKey is UVXKCHXUDZCVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FIN5O2/c1-14-7-10-30-20-13-29-9-8-16(20)22-24(32-19-6-4-5-17(27)25(19)35-3)21-23(33-22)18(12-31-26(21)34)28-11-15(14)2/h4-6,8-9,13-15,18,30,32-33H,7,10-12H2,1-3H3,(H,31,34)/q-1.
What are the key properties of CID 169252962?
CID 169252962 has a molecular weight of 590.46 g/mol, XLogP of 1.93, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252962 is sourced from PubChem (CID 169252962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).