CID 159548781

C36H57BLiN2O17S5 — CID 159548781

IUPAC—
SMILESC.Cc1ccc(S(=O)(=O)Oc2cccc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)c2)cc1.O=S(=O)(O)CCCCN(CCCCS(=O)(=O)O)c1cccc(O)c1.[B].[Li+].[OH-]
InChIInChI=1S/C21H29NO9S3.C14H23NO7S2.CH4.B.Li.H2O/c1-18-9-11-21(12-10-18)34(29,30)31-20-8-6-7-19(17-20)22(13-2-4-15-32(23,24)25)14-3-5-16-33(26,27)28;16-14-7-5-6-13(12-14)15(8-1-3-10-23(17,18)19)9-2-4-11-24(20,21)22;;;;/h6-12,17H,2-5,13-16H2,1H3,(H,23,24,25)(H,26,27,28);5-7,12,16H,1-4,8-11H2,(H,17,18,19)(H,20,21,22);1H4;;;1H2/q;;;;+1;/p-1
InChIKeyBRTRASJTGWNZLF-UHFFFAOYSA-M
MW967.94 g/mol
LogP1.52
Rot. Bonds25

About CID 159548781

CID 159548781 (PubChem CID 159548781) has the molecular formula C36H57BLiN2O17S5 and a molecular weight of 967.94 g/mol.

Molecular Properties

Compound NameCID 159548781
PubChem CID159548781
Molecular FormulaC36H57BLiN2O17S5
Molecular Weight967.94 g/mol
Exact Mass967.25
IUPAC Name—
SMILESC.Cc1ccc(S(=O)(=O)Oc2cccc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)c2)cc1.O=S(=O)(O)CCCCN(CCCCS(=O)(=O)O)c1cccc(O)c1.[B].[Li+].[OH-]
InChIInChI=1S/C21H29NO9S3.C14H23NO7S2.CH4.B.Li.H2O/c1-18-9-11-21(12-10-18)34(29,30)31-20-8-6-7-19(17-20)22(13-2-4-15-32(23,24)25)14-3-5-16-33(26,27)28;16-14-7-5-6-13(12-14)15(8-1-3-10-23(17,18)19)9-2-4-11-24(20,21)22;;;;/h6-12,17H,2-5,13-16H2,1H3,(H,23,24,25)(H,26,27,28);5-7,12,16H,1-4,8-11H2,(H,17,18,19)(H,20,21,22);1H4;;;1H2/q;;;;+1;/p-1
InChIKeyBRTRASJTGWNZLF-UHFFFAOYSA-M
XLogP1.52
TPSA317.56 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.94
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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 159548781?
The IUPAC name of CID 159548781 (CID 159548781) is not available.
What is the SMILES notation for CID 159548781?
The canonical SMILES for CID 159548781 is C.Cc1ccc(S(=O)(=O)Oc2cccc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)c2)cc1.O=S(=O)(O)CCCCN(CCCCS(=O)(=O)O)c1cccc(O)c1.[B].[Li+].[OH-].
What is the InChIKey of CID 159548781?
The InChIKey is BRTRASJTGWNZLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29NO9S3.C14H23NO7S2.CH4.B.Li.H2O/c1-18-9-11-21(12-10-18)34(29,30)31-20-8-6-7-19(17-20)22(13-2-4-15-32(23,24)25)14-3-5-16-33(26,27)28;16-14-7-5-6-13(12-14)15(8-1-3-10-23(17,18)19)9-2-4-11-24(20,21)22;;;;/h6-12,17H,2-5,13-16H2,1H3,(H,23,24,25)(H,26,27,28);5-7,12,16H,1-4,8-11H2,(H,17,18,19)(H,20,21,22);1H4;;;1H2/q;;;;+1;/p-1.
What are the key properties of CID 159548781?
CID 159548781 has a molecular weight of 967.94 g/mol, XLogP of 1.52, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159548781 is sourced from PubChem (CID 159548781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).