CID 161285029

C16H32N2Na3O12S8+ — CID 161285029

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;
InChIKeyRDCAAWAPLJQVLX-UHFFFAOYSA-N
MW769.94 g/mol
LogP-4.54
Rot. Bonds17

About CID 161285029

CID 161285029 (PubChem CID 161285029) has the molecular formula C16H32N2Na3O12S8+ and a molecular weight of 769.94 g/mol.

Molecular Properties

Compound NameCID 161285029
PubChem CID161285029
Molecular FormulaC16H32N2Na3O12S8+
Molecular Weight769.94 g/mol
Exact Mass768.94
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;
InChIKeyRDCAAWAPLJQVLX-UHFFFAOYSA-N
XLogP-4.54
TPSA232.06 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 5-4.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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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Related Compounds

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CID 157421210
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CID 159860995
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CID 161285028
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Frequently Asked Questions

What is the IUPAC name of CID 161285029?
The IUPAC name of CID 161285029 (CID 161285029) is not available.
What is the SMILES notation for CID 161285029?
The canonical SMILES for CID 161285029 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 161285029?
The InChIKey is RDCAAWAPLJQVLX-UHFFFAOYSA-N. 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;.
What are the key properties of CID 161285029?
CID 161285029 has a molecular weight of 769.94 g/mol, XLogP of -4.54, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161285029 is sourced from PubChem (CID 161285029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).