CID 139144868

C40H48B2N4O4 — CID 139144868

IUPAC—
SMILES[B-][N@@+]12CC[C@@H](C[C@@H]1[C@@H](O)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2.[B-][N@@+]12CC[C@@H](C[C@@H]1[C@@H](O)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2
InChIInChI=1S/2C20H24BN2O2/c2*1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h2*3-6,8,11,13-14,19-20,24H,1,7,9-10,12H2,2H3/t2*13-,14-,19+,20-,23+/m00/s1
InChIKeyDNUFLTPBIHZTGF-RJRMZYRESA-N
MW670.47 g/mol
LogP5.54
Rot. Bonds8

About CID 139144868

CID 139144868 (PubChem CID 139144868) has the molecular formula C40H48B2N4O4 and a molecular weight of 670.47 g/mol.

Molecular Properties

Compound NameCID 139144868
PubChem CID139144868
Molecular FormulaC40H48B2N4O4
Molecular Weight670.47 g/mol
Exact Mass670.39
IUPAC Name—
SMILES[B-][N@@+]12CC[C@@H](C[C@@H]1[C@@H](O)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2.[B-][N@@+]12CC[C@@H](C[C@@H]1[C@@H](O)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2
InChIInChI=1S/2C20H24BN2O2/c2*1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h2*3-6,8,11,13-14,19-20,24H,1,7,9-10,12H2,2H3/t2*13-,14-,19+,20-,23+/m00/s1
InChIKeyDNUFLTPBIHZTGF-RJRMZYRESA-N
XLogP5.54
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-[(2S)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
CID 3033239
(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CID 134123129
(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10315094
(S)-[(2R,4R,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10065847
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol iodide
CID 23622708
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315
(R)-[(1S,2R,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124748861
(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 3033236
(S)-[5-ethenyl-1-[(3-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 89493465
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 118906865
(S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
CID 3033227

Frequently Asked Questions

What is the IUPAC name of CID 139144868?
The IUPAC name of CID 139144868 (CID 139144868) is not available.
What is the SMILES notation for CID 139144868?
The canonical SMILES for CID 139144868 is [B-][N@@+]12CC[C@@H](C[C@@H]1[C@@H](O)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2.[B-][N@@+]12CC[C@@H](C[C@@H]1[C@@H](O)c1ccnc3ccc(OC)cc13)[C@@H](C=C)C2.
What is the InChIKey of CID 139144868?
The InChIKey is DNUFLTPBIHZTGF-RJRMZYRESA-N. The full InChI is InChI=1S/2C20H24BN2O2/c2*1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h2*3-6,8,11,13-14,19-20,24H,1,7,9-10,12H2,2H3/t2*13-,14-,19+,20-,23+/m00/s1.
What are the key properties of CID 139144868?
CID 139144868 has a molecular weight of 670.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139144868 is sourced from PubChem (CID 139144868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).