CID 162297187

C22H48FFeIS+ — CID 162297187

IUPAC—
SMILESCC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.SI.[3H]F.[CH3-].[CH3-].[Fe+3]
InChIInChI=1S/2C10H20.2CH3.FH.Fe.HIS/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;1-2/h2*6-10H,1-5H3;2*1H3;1H;;2H/q;;2*-1;;+3;/i/hT
InChIKeyCNKRFALGRQVLMS-MNYXATJNSA-N
MW548.45 g/mol
LogP8.68
Rot. Bonds

About CID 162297187

CID 162297187 (PubChem CID 162297187) has the molecular formula C22H48FFeIS+ and a molecular weight of 548.45 g/mol.

Molecular Properties

Compound NameCID 162297187
PubChem CID162297187
Molecular FormulaC22H48FFeIS+
Molecular Weight548.45 g/mol
Exact Mass548.19
IUPAC Name—
SMILESCC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.SI.[3H]F.[CH3-].[CH3-].[Fe+3]
InChIInChI=1S/2C10H20.2CH3.FH.Fe.HIS/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;1-2/h2*6-10H,1-5H3;2*1H3;1H;;2H/q;;2*-1;;+3;/i/hT
InChIKeyCNKRFALGRQVLMS-MNYXATJNSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162297187?
The IUPAC name of CID 162297187 (CID 162297187) is not available.
What is the SMILES notation for CID 162297187?
The canonical SMILES for CID 162297187 is CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.SI.[3H]F.[CH3-].[CH3-].[Fe+3].
What is the InChIKey of CID 162297187?
The InChIKey is CNKRFALGRQVLMS-MNYXATJNSA-N. The full InChI is InChI=1S/2C10H20.2CH3.FH.Fe.HIS/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;1-2/h2*6-10H,1-5H3;2*1H3;1H;;2H/q;;2*-1;;+3;/i/hT.
What are the key properties of CID 162297187?
CID 162297187 has a molecular weight of 548.45 g/mol, XLogP of 8.68, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162297187 is sourced from PubChem (CID 162297187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).