CID 163838833

C46H52N16O19S6 — CID 163838833

IUPAC—
SMILESC.CCN(CCC#N)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(C)c1.CCN(CCC#N)c1cccc(C)c1.Nc1snc2ccc([N+](=O)[O-])cc12.O=S(=O)(O)O.O=S(O)(=NO)OO.O=[N+]([O-])c1ccc2nsc(N=NS(=O)(=O)OO)c2c1
InChIInChI=1S/C19H18N6O2S.C12H16N2.C7H4N4O6S2.C7H5N3O2S.CH4.H3NO5S.H2O4S/c1-3-24(10-4-9-20)14-5-7-17(13(2)11-14)21-22-19-16-12-15(25(26)27)6-8-18(16)23-28-19;1-3-14(9-5-8-13)12-7-4-6-11(2)10-12;12-11(13)4-1-2-6-5(3-4)7(18-9-6)8-10-19(15,16)17-14;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7;;2-1-7(4,5)6-3;1-5(2,3)4/h5-8,11-12H,3-4,10H2,1-2H3;4,6-7,10H,3,5,9H2,1-2H3;1-3,14H;1-3H,8H2;1H4;2-3H,(H,1,4,5);(H2,1,2,3,4)/b22-21+;;;;;;
InChIKeyUODXIRFIQBCCJC-QRVGJVNJSA-N
MW1325.42 g/mol
LogP11.92
Rot. Bonds17

About CID 163838833

CID 163838833 (PubChem CID 163838833) has the molecular formula C46H52N16O19S6 and a molecular weight of 1325.42 g/mol.

Molecular Properties

Compound NameCID 163838833
PubChem CID163838833
Molecular FormulaC46H52N16O19S6
Molecular Weight1325.42 g/mol
Exact Mass1324.19
IUPAC Name—
SMILESC.CCN(CCC#N)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(C)c1.CCN(CCC#N)c1cccc(C)c1.Nc1snc2ccc([N+](=O)[O-])cc12.O=S(=O)(O)O.O=S(O)(=NO)OO.O=[N+]([O-])c1ccc2nsc(N=NS(=O)(=O)OO)c2c1
InChIInChI=1S/C19H18N6O2S.C12H16N2.C7H4N4O6S2.C7H5N3O2S.CH4.H3NO5S.H2O4S/c1-3-24(10-4-9-20)14-5-7-17(13(2)11-14)21-22-19-16-12-15(25(26)27)6-8-18(16)23-28-19;1-3-14(9-5-8-13)12-7-4-6-11(2)10-12;12-11(13)4-1-2-6-5(3-4)7(18-9-6)8-10-19(15,16)17-14;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7;;2-1-7(4,5)6-3;1-5(2,3)4/h5-8,11-12H,3-4,10H2,1-2H3;4,6-7,10H,3,5,9H2,1-2H3;1-3,14H;1-3H,8H2;1H4;2-3H,(H,1,4,5);(H2,1,2,3,4)/b22-21+;;;;;;
InChIKeyUODXIRFIQBCCJC-QRVGJVNJSA-N
XLogP11.92
TPSA535.16 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001325.42
LogP ≤ 511.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163838833?
The IUPAC name of CID 163838833 (CID 163838833) is not available.
What is the SMILES notation for CID 163838833?
The canonical SMILES for CID 163838833 is C.CCN(CCC#N)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(C)c1.CCN(CCC#N)c1cccc(C)c1.Nc1snc2ccc([N+](=O)[O-])cc12.O=S(=O)(O)O.O=S(O)(=NO)OO.O=[N+]([O-])c1ccc2nsc(N=NS(=O)(=O)OO)c2c1.
What is the InChIKey of CID 163838833?
The InChIKey is UODXIRFIQBCCJC-QRVGJVNJSA-N. The full InChI is InChI=1S/C19H18N6O2S.C12H16N2.C7H4N4O6S2.C7H5N3O2S.CH4.H3NO5S.H2O4S/c1-3-24(10-4-9-20)14-5-7-17(13(2)11-14)21-22-19-16-12-15(25(26)27)6-8-18(16)23-28-19;1-3-14(9-5-8-13)12-7-4-6-11(2)10-12;12-11(13)4-1-2-6-5(3-4)7(18-9-6)8-10-19(15,16)17-14;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7;;2-1-7(4,5)6-3;1-5(2,3)4/h5-8,11-12H,3-4,10H2,1-2H3;4,6-7,10H,3,5,9H2,1-2H3;1-3,14H;1-3H,8H2;1H4;2-3H,(H,1,4,5);(H2,1,2,3,4)/b22-21+;;;;;;.
What are the key properties of CID 163838833?
CID 163838833 has a molecular weight of 1325.42 g/mol, XLogP of 11.92, 17 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163838833 is sourced from PubChem (CID 163838833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).