CID 163945359

C16H27INO2- — CID 163945359

IUPAC—
SMILESCCC1(C(=O)OC2(C3CCCCC3)CCCCC2)N[I-]1
InChIInChI=1S/C16H27INO2/c1-2-16(17-18-16)14(19)20-15(11-7-4-8-12-15)13-9-5-3-6-10-13/h13,18H,2-12H2,1H3/q-1
InChIKeyMJHGKHYIAZPLLU-UHFFFAOYSA-N
MW392.30 g/mol
LogP0.53
Rot. Bonds4

About CID 163945359

CID 163945359 (PubChem CID 163945359) has the molecular formula C16H27INO2- and a molecular weight of 392.30 g/mol.

Molecular Properties

Compound NameCID 163945359
PubChem CID163945359
Molecular FormulaC16H27INO2-
Molecular Weight392.30 g/mol
Exact Mass392.11
IUPAC Name—
SMILESCCC1(C(=O)OC2(C3CCCCC3)CCCCC2)N[I-]1
InChIInChI=1S/C16H27INO2/c1-2-16(17-18-16)14(19)20-15(11-7-4-8-12-15)13-9-5-3-6-10-13/h13,18H,2-12H2,1H3/q-1
InChIKeyMJHGKHYIAZPLLU-UHFFFAOYSA-N
XLogP0.53
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163945359?
The IUPAC name of CID 163945359 (CID 163945359) is not available.
What is the SMILES notation for CID 163945359?
The canonical SMILES for CID 163945359 is CCC1(C(=O)OC2(C3CCCCC3)CCCCC2)N[I-]1.
What is the InChIKey of CID 163945359?
The InChIKey is MJHGKHYIAZPLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27INO2/c1-2-16(17-18-16)14(19)20-15(11-7-4-8-12-15)13-9-5-3-6-10-13/h13,18H,2-12H2,1H3/q-1.
What are the key properties of CID 163945359?
CID 163945359 has a molecular weight of 392.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163945359 is sourced from PubChem (CID 163945359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).