CID 163585413

C16H25INO3- — CID 163585413

IUPAC—
SMILESCC(C)(C(=O)OCOCC12CC3CC(C1)C(C3)C2)C1N[I-]1
InChIInChI=1S/C16H25INO3/c1-15(2,13-17-18-13)14(19)21-9-20-8-16-5-10-3-11(6-16)12(4-10)7-16/h10-13,18H,3-9H2,1-2H3/q-1
InChIKeyLDFBVCFRRUXZEJ-UHFFFAOYSA-N
MW406.28 g/mol
LogP-0.71
Rot. Bonds6

About CID 163585413

CID 163585413 (PubChem CID 163585413) has the molecular formula C16H25INO3- and a molecular weight of 406.28 g/mol.

Molecular Properties

Compound NameCID 163585413
PubChem CID163585413
Molecular FormulaC16H25INO3-
Molecular Weight406.28 g/mol
Exact Mass406.09
IUPAC Name—
SMILESCC(C)(C(=O)OCOCC12CC3CC(C1)C(C3)C2)C1N[I-]1
InChIInChI=1S/C16H25INO3/c1-15(2,13-17-18-13)14(19)21-9-20-8-16-5-10-3-11(6-16)12(4-10)7-16/h10-13,18H,3-9H2,1-2H3/q-1
InChIKeyLDFBVCFRRUXZEJ-UHFFFAOYSA-N
XLogP-0.71
TPSA57.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163585413?
The IUPAC name of CID 163585413 (CID 163585413) is not available.
What is the SMILES notation for CID 163585413?
The canonical SMILES for CID 163585413 is CC(C)(C(=O)OCOCC12CC3CC(C1)C(C3)C2)C1N[I-]1.
What is the InChIKey of CID 163585413?
The InChIKey is LDFBVCFRRUXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25INO3/c1-15(2,13-17-18-13)14(19)21-9-20-8-16-5-10-3-11(6-16)12(4-10)7-16/h10-13,18H,3-9H2,1-2H3/q-1.
What are the key properties of CID 163585413?
CID 163585413 has a molecular weight of 406.28 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163585413 is sourced from PubChem (CID 163585413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).