CID 159291370

C17H35N2Na3O12S8 — CID 159291370

IUPAC—
SMILESC.C=CS(=O)(=O)CCSCCNC(C)=O.CC(=O)NCCSCCS(=O)(=O)CCSS(=O)(=O)[O-].O=S=S(=O)=O.[Na+].[Na][Na]
InChIInChI=1S/C8H17NO6S4.C8H15NO3S2.CH4.3Na.O3S2/c1-8(10)9-2-3-16-4-6-18(11,12)7-5-17-19(13,14)15;1-3-14(11,12)7-6-13-5-4-9-8(2)10;;;;;1-4-5(2)3/h2-7H2,1H3,(H,9,10)(H,13,14,15);3H,1,4-7H2,2H3,(H,9,10);1H4;;;;/q;;;;;+1;/p-1
InChIKeyGRCFLVVTCGXFSG-UHFFFAOYSA-M
MW784.97 g/mol
LogP-4.25
Rot. Bonds17

About CID 159291370

CID 159291370 (PubChem CID 159291370) has the molecular formula C17H35N2Na3O12S8 and a molecular weight of 784.97 g/mol.

Molecular Properties

Compound NameCID 159291370
PubChem CID159291370
Molecular FormulaC17H35N2Na3O12S8
Molecular Weight784.97 g/mol
Exact Mass783.96
IUPAC Name—
SMILESC.C=CS(=O)(=O)CCSCCNC(C)=O.CC(=O)NCCSCCS(=O)(=O)CCSS(=O)(=O)[O-].O=S=S(=O)=O.[Na+].[Na][Na]
InChIInChI=1S/C8H17NO6S4.C8H15NO3S2.CH4.3Na.O3S2/c1-8(10)9-2-3-16-4-6-18(11,12)7-5-17-19(13,14)15;1-3-14(11,12)7-6-13-5-4-9-8(2)10;;;;;1-4-5(2)3/h2-7H2,1H3,(H,9,10)(H,13,14,15);3H,1,4-7H2,2H3,(H,9,10);1H4;;;;/q;;;;;+1;/p-1
InChIKeyGRCFLVVTCGXFSG-UHFFFAOYSA-M
XLogP-4.25
TPSA234.89 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 5-4.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 159291370?
The IUPAC name of CID 159291370 (CID 159291370) is not available.
What is the SMILES notation for CID 159291370?
The canonical SMILES for CID 159291370 is C.C=CS(=O)(=O)CCSCCNC(C)=O.CC(=O)NCCSCCS(=O)(=O)CCSS(=O)(=O)[O-].O=S=S(=O)=O.[Na+].[Na][Na].
What is the InChIKey of CID 159291370?
The InChIKey is GRCFLVVTCGXFSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO6S4.C8H15NO3S2.CH4.3Na.O3S2/c1-8(10)9-2-3-16-4-6-18(11,12)7-5-17-19(13,14)15;1-3-14(11,12)7-6-13-5-4-9-8(2)10;;;;;1-4-5(2)3/h2-7H2,1H3,(H,9,10)(H,13,14,15);3H,1,4-7H2,2H3,(H,9,10);1H4;;;;/q;;;;;+1;/p-1.
What are the key properties of CID 159291370?
CID 159291370 has a molecular weight of 784.97 g/mol, XLogP of -4.25, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159291370 is sourced from PubChem (CID 159291370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).