CID 159156865

C42H30CuN9Na3O13S4-2 — CID 159156865

IUPAC—
SMILESCS(=O)(=O)NCCC1=CC(=O)C=CC1=O.CS(=O)(=O)[O-].O=S(=O)([O-])S(=O)(=O)[O-].[Cu].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C9H11NO4S.CH4O3S.Cu.3Na.H2O6S2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-15(13,14)10-5-4-7-6-8(11)2-3-9(7)12;1-5(2,3)4;;;;;1-7(2,3)8(4,5)6/h1-16H;2-3,6,10H,4-5H2,1H3;1H3,(H,2,3,4);;;;;(H,1,2,3)(H,4,5,6)/q-2;;;;3*+1;/p-3
InChIKeyWNYWCNALKSUBGM-UHFFFAOYSA-K
MW1129.54 g/mol
LogP-6.15
Rot. Bonds5

About CID 159156865

CID 159156865 (PubChem CID 159156865) has the molecular formula C42H30CuN9Na3O13S4-2 and a molecular weight of 1129.54 g/mol.

Molecular Properties

Compound NameCID 159156865
PubChem CID159156865
Molecular FormulaC42H30CuN9Na3O13S4-2
Molecular Weight1129.54 g/mol
Exact Mass1127.98
IUPAC Name—
SMILESCS(=O)(=O)NCCC1=CC(=O)C=CC1=O.CS(=O)(=O)[O-].O=S(=O)([O-])S(=O)(=O)[O-].[Cu].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C9H11NO4S.CH4O3S.Cu.3Na.H2O6S2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-15(13,14)10-5-4-7-6-8(11)2-3-9(7)12;1-5(2,3)4;;;;;1-7(2,3)8(4,5)6/h1-16H;2-3,6,10H,4-5H2,1H3;1H3,(H,2,3,4);;;;;(H,1,2,3)(H,4,5,6)/q-2;;;;3*+1;/p-3
InChIKeyWNYWCNALKSUBGM-UHFFFAOYSA-K
XLogP-6.15
TPSA357.45 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.54
LogP ≤ 5-6.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 159156865?
The IUPAC name of CID 159156865 (CID 159156865) is not available.
What is the SMILES notation for CID 159156865?
The canonical SMILES for CID 159156865 is CS(=O)(=O)NCCC1=CC(=O)C=CC1=O.CS(=O)(=O)[O-].O=S(=O)([O-])S(=O)(=O)[O-].[Cu].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of CID 159156865?
The InChIKey is WNYWCNALKSUBGM-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H16N8.C9H11NO4S.CH4O3S.Cu.3Na.H2O6S2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-15(13,14)10-5-4-7-6-8(11)2-3-9(7)12;1-5(2,3)4;;;;;1-7(2,3)8(4,5)6/h1-16H;2-3,6,10H,4-5H2,1H3;1H3,(H,2,3,4);;;;;(H,1,2,3)(H,4,5,6)/q-2;;;;3*+1;/p-3.
What are the key properties of CID 159156865?
CID 159156865 has a molecular weight of 1129.54 g/mol, XLogP of -6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159156865 is sourced from PubChem (CID 159156865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).