CID 159097550

C50H67BClN16O4S4 — CID 159097550

IUPAC—
SMILESC.CCOC(=O)CCCCCCN(c1cccnc1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)CO)c2cccnc2)n1.Cc1nsc(Nc2cccnc2)n1.Nc1cccnc1.[B]
InChIInChI=1S/C17H24N4O2S.C16H22N4O2S.C8H8N4S.C5H6N2.C3H3ClN2S.CH4.B/c1-3-23-16(22)10-6-4-5-7-12-21(15-9-8-11-18-13-15)17-19-14(2)20-24-17;1-13-18-16(23-19-13)20(14-7-6-9-17-11-14)10-5-3-2-4-8-15(22)12-21;1-6-10-8(13-12-6)11-7-3-2-4-9-5-7;6-5-2-1-3-7-4-5;1-2-5-3(4)7-6-2;;/h8-9,11,13H,3-7,10,12H2,1-2H3;6-7,9,11,21H,2-5,8,10,12H2,1H3;2-5H,1H3,(H,10,11,12);1-4H,6H2;1H3;1H4;
InChIKeyNZKYNMGUVLAXDO-UHFFFAOYSA-N
MW1130.73 g/mol
LogP11.19
Rot. Bonds22

About CID 159097550

CID 159097550 (PubChem CID 159097550) has the molecular formula C50H67BClN16O4S4 and a molecular weight of 1130.73 g/mol.

Molecular Properties

Compound NameCID 159097550
PubChem CID159097550
Molecular FormulaC50H67BClN16O4S4
Molecular Weight1130.73 g/mol
Exact Mass1129.42
IUPAC Name—
SMILESC.CCOC(=O)CCCCCCN(c1cccnc1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)CO)c2cccnc2)n1.Cc1nsc(Nc2cccnc2)n1.Nc1cccnc1.[B]
InChIInChI=1S/C17H24N4O2S.C16H22N4O2S.C8H8N4S.C5H6N2.C3H3ClN2S.CH4.B/c1-3-23-16(22)10-6-4-5-7-12-21(15-9-8-11-18-13-15)17-19-14(2)20-24-17;1-13-18-16(23-19-13)20(14-7-6-9-17-11-14)10-5-3-2-4-8-15(22)12-21;1-6-10-8(13-12-6)11-7-3-2-4-9-5-7;6-5-2-1-3-7-4-5;1-2-5-3(4)7-6-2;;/h8-9,11,13H,3-7,10,12H2,1-2H3;6-7,9,11,21H,2-5,8,10,12H2,1H3;2-5H,1H3,(H,10,11,12);1-4H,6H2;1H3;1H4;
InChIKeyNZKYNMGUVLAXDO-UHFFFAOYSA-N
XLogP11.19
TPSA262.81 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.73
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

CID 158017917
CID 158017917
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CID 158752455
CID 159808549
CID 159808549
CID 161120873
CID 161120873
CID 162152681
CID 162152681

Frequently Asked Questions

What is the IUPAC name of CID 159097550?
The IUPAC name of CID 159097550 (CID 159097550) is not available.
What is the SMILES notation for CID 159097550?
The canonical SMILES for CID 159097550 is C.CCOC(=O)CCCCCCN(c1cccnc1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)CO)c2cccnc2)n1.Cc1nsc(Nc2cccnc2)n1.Nc1cccnc1.[B].
What is the InChIKey of CID 159097550?
The InChIKey is NZKYNMGUVLAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C16H22N4O2S.C8H8N4S.C5H6N2.C3H3ClN2S.CH4.B/c1-3-23-16(22)10-6-4-5-7-12-21(15-9-8-11-18-13-15)17-19-14(2)20-24-17;1-13-18-16(23-19-13)20(14-7-6-9-17-11-14)10-5-3-2-4-8-15(22)12-21;1-6-10-8(13-12-6)11-7-3-2-4-9-5-7;6-5-2-1-3-7-4-5;1-2-5-3(4)7-6-2;;/h8-9,11,13H,3-7,10,12H2,1-2H3;6-7,9,11,21H,2-5,8,10,12H2,1H3;2-5H,1H3,(H,10,11,12);1-4H,6H2;1H3;1H4;.
What are the key properties of CID 159097550?
CID 159097550 has a molecular weight of 1130.73 g/mol, XLogP of 11.19, 22 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159097550 is sourced from PubChem (CID 159097550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).