CID 163897678

C22H39INO5- — CID 163897678

IUPAC—
SMILESCC1(C)CC(OC(=O)CCC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)[I-]1
InChIInChI=1S/C22H39INO5/c1-19(2)11-15(12-20(3,4)23-19)28-17(25)9-10-18(26)29-16-13-21(5,6)24(27)22(7,8)14-16/h15-16,27H,9-14H2,1-8H3/q-1
InChIKeyURCNKFYOZRZFTK-UHFFFAOYSA-N
MW524.46 g/mol
LogP1.07
Rot. Bonds5

About CID 163897678

CID 163897678 (PubChem CID 163897678) has the molecular formula C22H39INO5- and a molecular weight of 524.46 g/mol.

Molecular Properties

Compound NameCID 163897678
PubChem CID163897678
Molecular FormulaC22H39INO5-
Molecular Weight524.46 g/mol
Exact Mass524.19
IUPAC Name—
SMILESCC1(C)CC(OC(=O)CCC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)[I-]1
InChIInChI=1S/C22H39INO5/c1-19(2)11-15(12-20(3,4)23-19)28-17(25)9-10-18(26)29-16-13-21(5,6)24(27)22(7,8)14-16/h15-16,27H,9-14H2,1-8H3/q-1
InChIKeyURCNKFYOZRZFTK-UHFFFAOYSA-N
XLogP1.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 163897678?
The IUPAC name of CID 163897678 (CID 163897678) is not available.
What is the SMILES notation for CID 163897678?
The canonical SMILES for CID 163897678 is CC1(C)CC(OC(=O)CCC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)[I-]1.
What is the InChIKey of CID 163897678?
The InChIKey is URCNKFYOZRZFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39INO5/c1-19(2)11-15(12-20(3,4)23-19)28-17(25)9-10-18(26)29-16-13-21(5,6)24(27)22(7,8)14-16/h15-16,27H,9-14H2,1-8H3/q-1.
What are the key properties of CID 163897678?
CID 163897678 has a molecular weight of 524.46 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163897678 is sourced from PubChem (CID 163897678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).