CID 162132929

C55H96Cl4FN6Na2No2O25S9 — CID 162132929

IUPAC—
SMILESC.C.C.NCCS(N)(=O)=O.NS(=O)(=O)CCO.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.[2H]CF.[Na+].[Na].[No].[No]
InChIInChI=1S/2C9H11ClO3S.2C9H13NO3S.C9H12O4S.C2H8N2O2S.2C2H7NO3S.CH3F.3CH4.Cl2OS.2Na.2No/c5*10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;3-1-2-7(4,5)6;2*3-7(5,6)2-1-4;1-2;;;;1-4(2)3;;;;/h2*1-5H,6-8H2;2*1-5H,6-8H2,(H2,10,11,12);1-5H,6-8H2,(H,10,11,12);1-3H2,(H2,4,5,6);2*4H,1-2H2,(H2,3,5,6);1H3;3*1H4;;;;;/q;;;;;;;;;;;;;;+1;;/p-1/i;;;;;;;;1D;;;;;;;;
InChIKeyZIXBBVCLBGVDHV-VDLJMYBMSA-M
MW2255.79 g/mol
LogP0.20
Rot. Bonds31

About CID 162132929

CID 162132929 (PubChem CID 162132929) has the molecular formula C55H96Cl4FN6Na2No2O25S9 and a molecular weight of 2255.79 g/mol.

Molecular Properties

Compound NameCID 162132929
PubChem CID162132929
Molecular FormulaC55H96Cl4FN6Na2No2O25S9
Molecular Weight2255.79 g/mol
Exact Mass2252.45
IUPAC Name—
SMILESC.C.C.NCCS(N)(=O)=O.NS(=O)(=O)CCO.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.[2H]CF.[Na+].[Na].[No].[No]
InChIInChI=1S/2C9H11ClO3S.2C9H13NO3S.C9H12O4S.C2H8N2O2S.2C2H7NO3S.CH3F.3CH4.Cl2OS.2Na.2No/c5*10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;3-1-2-7(4,5)6;2*3-7(5,6)2-1-4;1-2;;;;1-4(2)3;;;;/h2*1-5H,6-8H2;2*1-5H,6-8H2,(H2,10,11,12);1-5H,6-8H2,(H,10,11,12);1-3H2,(H2,4,5,6);2*4H,1-2H2,(H2,3,5,6);1H3;3*1H4;;;;;/q;;;;;;;;;;;;;;+1;;/p-1/i;;;;;;;;1D;;;;;;;;
InChIKeyZIXBBVCLBGVDHV-VDLJMYBMSA-M
XLogP0.20
TPSA555.98 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002255.79
LogP ≤ 50.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162132929?
The IUPAC name of CID 162132929 (CID 162132929) is not available.
What is the SMILES notation for CID 162132929?
The canonical SMILES for CID 162132929 is C.C.C.NCCS(N)(=O)=O.NS(=O)(=O)CCO.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.[2H]CF.[Na+].[Na].[No].[No].
What is the InChIKey of CID 162132929?
The InChIKey is ZIXBBVCLBGVDHV-VDLJMYBMSA-M. The full InChI is InChI=1S/2C9H11ClO3S.2C9H13NO3S.C9H12O4S.C2H8N2O2S.2C2H7NO3S.CH3F.3CH4.Cl2OS.2Na.2No/c5*10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;3-1-2-7(4,5)6;2*3-7(5,6)2-1-4;1-2;;;;1-4(2)3;;;;/h2*1-5H,6-8H2;2*1-5H,6-8H2,(H2,10,11,12);1-5H,6-8H2,(H,10,11,12);1-3H2,(H2,4,5,6);2*4H,1-2H2,(H2,3,5,6);1H3;3*1H4;;;;;/q;;;;;;;;;;;;;;+1;;/p-1/i;;;;;;;;1D;;;;;;;;.
What are the key properties of CID 162132929?
CID 162132929 has a molecular weight of 2255.79 g/mol, XLogP of 0.20, 31 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162132929 is sourced from PubChem (CID 162132929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).