CID 157146622

C110H139BN20NaO15S5 — CID 157146622

IUPAC—
SMILESCC(=O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1[C@@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1[C@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1[C@@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1[C@H](C)O.[B].[H-].[Na+]
InChIInChI=1S/4C22H28N4O3S.C22H26N4O3S.B.Na.H/c5*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;;;/h4*6-7,10-13,15,21,27H,8-9H2,1-5H3;6-7,10-13,21H,8-9H2,1-5H3;;;/q;;;;;;+1;-1/t2*15-,21+;2*15-,21-;21-;;;/m10101.../s1
InChIKeyIBRRLOJMBDGPJF-BTHMHLHVSA-N
MW2175.58 g/mol
LogP13.95
Rot. Bonds20

About CID 157146622

CID 157146622 (PubChem CID 157146622) has the molecular formula C110H139BN20NaO15S5 and a molecular weight of 2175.58 g/mol.

Molecular Properties

Compound NameCID 157146622
PubChem CID157146622
Molecular FormulaC110H139BN20NaO15S5
Molecular Weight2175.58 g/mol
Exact Mass2173.93
IUPAC Name—
SMILESCC(=O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1[C@@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1[C@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1[C@@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1[C@H](C)O.[B].[H-].[Na+]
InChIInChI=1S/4C22H28N4O3S.C22H26N4O3S.B.Na.H/c5*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;;;/h4*6-7,10-13,15,21,27H,8-9H2,1-5H3;6-7,10-13,21H,8-9H2,1-5H3;;;/q;;;;;;+1;-1/t2*15-,21+;2*15-,21-;21-;;;/m10101.../s1
InChIKeyIBRRLOJMBDGPJF-BTHMHLHVSA-N
XLogP13.95
TPSA438.44 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002175.58
LogP ≤ 513.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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 157146622?
The IUPAC name of CID 157146622 (CID 157146622) is not available.
What is the SMILES notation for CID 157146622?
The canonical SMILES for CID 157146622 is CC(=O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1[C@@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1[C@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1[C@@H](C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1[C@H](C)O.[B].[H-].[Na+].
What is the InChIKey of CID 157146622?
The InChIKey is IBRRLOJMBDGPJF-BTHMHLHVSA-N. The full InChI is InChI=1S/4C22H28N4O3S.C22H26N4O3S.B.Na.H/c5*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;;;/h4*6-7,10-13,15,21,27H,8-9H2,1-5H3;6-7,10-13,21H,8-9H2,1-5H3;;;/q;;;;;;+1;-1/t2*15-,21+;2*15-,21-;21-;;;/m10101.../s1.
What are the key properties of CID 157146622?
CID 157146622 has a molecular weight of 2175.58 g/mol, XLogP of 13.95, 20 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157146622 is sourced from PubChem (CID 157146622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).