CID 158017917

C50H66B2ClN17O4S4 — CID 158017917

IUPAC—
SMILESCCOC(=O)CCCCCCCN(c1ccccn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccccn2)n1.Cc1nsc(Nc2ccccn2)n1.Nc1ccccn1.[B][B]
InChIInChI=1S/C18H26N4O2S.C16H23N5O2S.C8H8N4S.C5H6N2.C3H3ClN2S.B2/c1-3-24-17(23)12-7-5-4-6-10-14-22(16-11-8-9-13-19-16)18-20-15(2)21-25-18;1-13-18-16(24-20-13)21(14-9-6-7-11-17-14)12-8-4-2-3-5-10-15(22)19-23;1-6-10-8(13-12-6)11-7-4-2-3-5-9-7;6-5-3-1-2-4-7-5;1-2-5-3(4)7-6-2;1-2/h8-9,11,13H,3-7,10,12,14H2,1-2H3;6-7,9,11,23H,2-5,8,10,12H2,1H3,(H,19,22);2-5H,1H3,(H,9,10,11,12);1-4H,(H2,6,7);1H3;
InChIKeySPZGATHQLKUHIZ-UHFFFAOYSA-N
MW1154.54 g/mol
LogP10.90
Rot. Bonds23

About CID 158017917

CID 158017917 (PubChem CID 158017917) has the molecular formula C50H66B2ClN17O4S4 and a molecular weight of 1154.54 g/mol.

Molecular Properties

Compound NameCID 158017917
PubChem CID158017917
Molecular FormulaC50H66B2ClN17O4S4
Molecular Weight1154.54 g/mol
Exact Mass1153.42
IUPAC Name—
SMILESCCOC(=O)CCCCCCCN(c1ccccn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccccn2)n1.Cc1nsc(Nc2ccccn2)n1.Nc1ccccn1.[B][B]
InChIInChI=1S/C18H26N4O2S.C16H23N5O2S.C8H8N4S.C5H6N2.C3H3ClN2S.B2/c1-3-24-17(23)12-7-5-4-6-10-14-22(16-11-8-9-13-19-16)18-20-15(2)21-25-18;1-13-18-16(24-20-13)21(14-9-6-7-11-17-14)12-8-4-2-3-5-10-15(22)19-23;1-6-10-8(13-12-6)11-7-4-2-3-5-9-7;6-5-3-1-2-4-7-5;1-2-5-3(4)7-6-2;1-2/h8-9,11,13H,3-7,10,12,14H2,1-2H3;6-7,9,11,23H,2-5,8,10,12H2,1H3,(H,19,22);2-5H,1H3,(H,9,10,11,12);1-4H,(H2,6,7);1H3;
InChIKeySPZGATHQLKUHIZ-UHFFFAOYSA-N
XLogP10.90
TPSA274.84 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.54
LogP ≤ 510.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 158017917?
The IUPAC name of CID 158017917 (CID 158017917) is not available.
What is the SMILES notation for CID 158017917?
The canonical SMILES for CID 158017917 is CCOC(=O)CCCCCCCN(c1ccccn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccccn2)n1.Cc1nsc(Nc2ccccn2)n1.Nc1ccccn1.[B][B].
What is the InChIKey of CID 158017917?
The InChIKey is SPZGATHQLKUHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C16H23N5O2S.C8H8N4S.C5H6N2.C3H3ClN2S.B2/c1-3-24-17(23)12-7-5-4-6-10-14-22(16-11-8-9-13-19-16)18-20-15(2)21-25-18;1-13-18-16(24-20-13)21(14-9-6-7-11-17-14)12-8-4-2-3-5-10-15(22)19-23;1-6-10-8(13-12-6)11-7-4-2-3-5-9-7;6-5-3-1-2-4-7-5;1-2-5-3(4)7-6-2;1-2/h8-9,11,13H,3-7,10,12,14H2,1-2H3;6-7,9,11,23H,2-5,8,10,12H2,1H3,(H,19,22);2-5H,1H3,(H,9,10,11,12);1-4H,(H2,6,7);1H3;.
What are the key properties of CID 158017917?
CID 158017917 has a molecular weight of 1154.54 g/mol, XLogP of 10.90, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158017917 is sourced from PubChem (CID 158017917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).