CID 161285028

C16H31N2Na3O12S8 — CID 161285028

IUPAC—
SMILESC=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.C8H15NO3S2.3Na.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);;;;/q;;;;+1;/p-1
InChIKeyRDCAAWAPLJQVLX-UHFFFAOYSA-M
MW768.93 g/mol
LogP-4.89
Rot. Bonds17

About CID 161285028

CID 161285028 (PubChem CID 161285028) has the molecular formula C16H31N2Na3O12S8 and a molecular weight of 768.93 g/mol.

Molecular Properties

Compound NameCID 161285028
PubChem CID161285028
Molecular FormulaC16H31N2Na3O12S8
Molecular Weight768.93 g/mol
Exact Mass767.93
IUPAC Name—
SMILESC=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.C8H15NO3S2.3Na.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);;;;/q;;;;+1;/p-1
InChIKeyRDCAAWAPLJQVLX-UHFFFAOYSA-M
XLogP-4.89
TPSA234.89 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.93
LogP ≤ 5-4.89
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 161285028?
The IUPAC name of CID 161285028 (CID 161285028) is not available.
What is the SMILES notation for CID 161285028?
The canonical SMILES for CID 161285028 is 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 161285028?
The InChIKey is RDCAAWAPLJQVLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO6S4.C8H15NO3S2.3Na.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);;;;/q;;;;+1;/p-1.
What are the key properties of CID 161285028?
CID 161285028 has a molecular weight of 768.93 g/mol, XLogP of -4.89, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161285028 is sourced from PubChem (CID 161285028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).