CID 160505725

C62H76BN7NaO11 — CID 160505725

IUPAC—
SMILESC.C1CCOC1.CC(=O)OOC(C)=O.COC(=O)/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1.NCCc1c[nH]c2ccccc12.O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.CH4.Na/c1-25-21(24)11-10-16-6-8-17(9-7-16)14-22-13-12-18-15-23-20-5-3-2-4-19(18)20;24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;;/h2-11,15,22-23H,12-14H2,1H3;1-10,14,21-22,25H,11-13H2,(H,23,24);1-4,7,12H,5-6,11H2;1-2H3;1-4H2;1H3;1H4;/q;;;;;-1;;+1/b11-10+;10-9+;;;;;;
InChIKeyALFZNUYJQJOILZ-ZQULBHKFSA-N
MW1129.13 g/mol
LogP6.47
Rot. Bonds16

About CID 160505725

CID 160505725 (PubChem CID 160505725) has the molecular formula C62H76BN7NaO11 and a molecular weight of 1129.13 g/mol.

Molecular Properties

Compound NameCID 160505725
PubChem CID160505725
Molecular FormulaC62H76BN7NaO11
Molecular Weight1129.13 g/mol
Exact Mass1128.56
IUPAC Name—
SMILESC.C1CCOC1.CC(=O)OOC(C)=O.COC(=O)/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1.NCCc1c[nH]c2ccccc12.O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.CH4.Na/c1-25-21(24)11-10-16-6-8-17(9-7-16)14-22-13-12-18-15-23-20-5-3-2-4-19(18)20;24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;;/h2-11,15,22-23H,12-14H2,1H3;1-10,14,21-22,25H,11-13H2,(H,23,24);1-4,7,12H,5-6,11H2;1-2H3;1-4H2;1H3;1H4;/q;;;;;-1;;+1/b11-10+;10-9+;;;;;;
InChIKeyALFZNUYJQJOILZ-ZQULBHKFSA-N
XLogP6.47
TPSA261.21 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.13
LogP ≤ 56.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 160505725 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160505725?
The IUPAC name of CID 160505725 (CID 160505725) is not available.
What is the SMILES notation for CID 160505725?
The canonical SMILES for CID 160505725 is C.C1CCOC1.CC(=O)OOC(C)=O.COC(=O)/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1.NCCc1c[nH]c2ccccc12.O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 160505725?
The InChIKey is ALFZNUYJQJOILZ-ZQULBHKFSA-N. The full InChI is InChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.CH4.Na/c1-25-21(24)11-10-16-6-8-17(9-7-16)14-22-13-12-18-15-23-20-5-3-2-4-19(18)20;24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;;/h2-11,15,22-23H,12-14H2,1H3;1-10,14,21-22,25H,11-13H2,(H,23,24);1-4,7,12H,5-6,11H2;1-2H3;1-4H2;1H3;1H4;/q;;;;;-1;;+1/b11-10+;10-9+;;;;;;.
What are the key properties of CID 160505725?
CID 160505725 has a molecular weight of 1129.13 g/mol, XLogP of 6.47, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160505725 is sourced from PubChem (CID 160505725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).