CID 10596358

C20H29FeNOS+2 — CID 10596358

IUPAC—
SMILESC[C@@H]([C]1[CH][CH][CH][C]1S[C@@H]1CCCC[C@H]1O)N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H24NOS.C5H5.Fe/c1-11(16(2)3)12-7-6-10-14(12)18-15-9-5-4-8-13(15)17;1-2-4-5-3-1;/h6-7,10-11,13,15,17H,4-5,8-9H2,1-3H3;1-5H;/q;;+2/t11-,13+,15+;;/m0../s1
InChIKeyPSTISVOYJZCPQP-SHQCMSBESA-N
MW387.37 g/mol
LogP3.73
Rot. Bonds4

About CID 10596358

CID 10596358 (PubChem CID 10596358) has the molecular formula C20H29FeNOS+2 and a molecular weight of 387.37 g/mol.

Molecular Properties

Compound NameCID 10596358
PubChem CID10596358
Molecular FormulaC20H29FeNOS+2
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name—
SMILESC[C@@H]([C]1[CH][CH][CH][C]1S[C@@H]1CCCC[C@H]1O)N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H24NOS.C5H5.Fe/c1-11(16(2)3)12-7-6-10-14(12)18-15-9-5-4-8-13(15)17;1-2-4-5-3-1;/h6-7,10-11,13,15,17H,4-5,8-9H2,1-3H3;1-5H;/q;;+2/t11-,13+,15+;;/m0../s1
InChIKeyPSTISVOYJZCPQP-SHQCMSBESA-N
XLogP3.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10596358?
The IUPAC name of CID 10596358 (CID 10596358) is not available.
What is the SMILES notation for CID 10596358?
The canonical SMILES for CID 10596358 is C[C@@H]([C]1[CH][CH][CH][C]1S[C@@H]1CCCC[C@H]1O)N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10596358?
The InChIKey is PSTISVOYJZCPQP-SHQCMSBESA-N. The full InChI is InChI=1S/C15H24NOS.C5H5.Fe/c1-11(16(2)3)12-7-6-10-14(12)18-15-9-5-4-8-13(15)17;1-2-4-5-3-1;/h6-7,10-11,13,15,17H,4-5,8-9H2,1-3H3;1-5H;/q;;+2/t11-,13+,15+;;/m0../s1.
What are the key properties of CID 10596358?
CID 10596358 has a molecular weight of 387.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10596358 is sourced from PubChem (CID 10596358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).