CID 163635394

C55H75B2Cl4N7O11S2 — CID 163635394

IUPAC—
SMILESCC(=O)CS(=O)(=O)C1CCOCC1.CC(=O)O.CN1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(Cl)cccc1Cl.CN1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(Cl)cccc1Cl.NS(=O)(=O)C1CCOCC1.[B].[B]
InChIInChI=1S/2C20H23Cl2N3O.C8H14O4S.C5H11NO3S.C2H4O2.2B/c2*1-24-10-13-7-14(24)8-19(13)26-11-18-15(12-5-6-12)9-23-25(18)20-16(21)3-2-4-17(20)22;1-7(9)6-13(10,11)8-2-4-12-5-3-8;6-10(7,8)5-1-3-9-4-2-5;1-2(3)4;;/h2*2-4,9,12-14,19H,5-8,10-11H2,1H3;8H,2-6H2,1H3;5H,1-4H2,(H2,6,7,8);1H3,(H,3,4);;/t2*13-,14-,19+;;;;;/m00...../s1
InChIKeySJJDGZGKSLBXPH-AOSNLKKTSA-N
MW1237.81 g/mol
LogP8.28
Rot. Bonds14

About CID 163635394

CID 163635394 (PubChem CID 163635394) has the molecular formula C55H75B2Cl4N7O11S2 and a molecular weight of 1237.81 g/mol.

Molecular Properties

Compound NameCID 163635394
PubChem CID163635394
Molecular FormulaC55H75B2Cl4N7O11S2
Molecular Weight1237.81 g/mol
Exact Mass1235.39
IUPAC Name—
SMILESCC(=O)CS(=O)(=O)C1CCOCC1.CC(=O)O.CN1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(Cl)cccc1Cl.CN1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(Cl)cccc1Cl.NS(=O)(=O)C1CCOCC1.[B].[B]
InChIInChI=1S/2C20H23Cl2N3O.C8H14O4S.C5H11NO3S.C2H4O2.2B/c2*1-24-10-13-7-14(24)8-19(13)26-11-18-15(12-5-6-12)9-23-25(18)20-16(21)3-2-4-17(20)22;1-7(9)6-13(10,11)8-2-4-12-5-3-8;6-10(7,8)5-1-3-9-4-2-5;1-2(3)4;;/h2*2-4,9,12-14,19H,5-8,10-11H2,1H3;8H,2-6H2,1H3;5H,1-4H2,(H2,6,7,8);1H3,(H,3,4);;/t2*13-,14-,19+;;;;;/m00...../s1
InChIKeySJJDGZGKSLBXPH-AOSNLKKTSA-N
XLogP8.28
TPSA227.71 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.81
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163635394?
The IUPAC name of CID 163635394 (CID 163635394) is not available.
What is the SMILES notation for CID 163635394?
The canonical SMILES for CID 163635394 is CC(=O)CS(=O)(=O)C1CCOCC1.CC(=O)O.CN1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(Cl)cccc1Cl.CN1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(Cl)cccc1Cl.NS(=O)(=O)C1CCOCC1.[B].[B].
What is the InChIKey of CID 163635394?
The InChIKey is SJJDGZGKSLBXPH-AOSNLKKTSA-N. The full InChI is InChI=1S/2C20H23Cl2N3O.C8H14O4S.C5H11NO3S.C2H4O2.2B/c2*1-24-10-13-7-14(24)8-19(13)26-11-18-15(12-5-6-12)9-23-25(18)20-16(21)3-2-4-17(20)22;1-7(9)6-13(10,11)8-2-4-12-5-3-8;6-10(7,8)5-1-3-9-4-2-5;1-2(3)4;;/h2*2-4,9,12-14,19H,5-8,10-11H2,1H3;8H,2-6H2,1H3;5H,1-4H2,(H2,6,7,8);1H3,(H,3,4);;/t2*13-,14-,19+;;;;;/m00...../s1.
What are the key properties of CID 163635394?
CID 163635394 has a molecular weight of 1237.81 g/mol, XLogP of 8.28, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163635394 is sourced from PubChem (CID 163635394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).