CID 162051549

C29H49BBrN4O7S — CID 162051549

IUPAC—
SMILESC.C.CC(C)(C)O.CC(C)(C)OC(=O)c1ccc(Br)[nH]1.CC(C)(C)OC(=O)c1ccc[nH]1.O=C(O)c1ccc[nH]1.[B]=NS
InChIInChI=1S/C9H12BrNO2.C9H13NO2.C5H5NO2.C4H10O.2CH4.BHNS/c1-9(2,3)13-8(12)6-4-5-7(10)11-6;1-9(2,3)12-8(11)7-5-4-6-10-7;7-5(8)4-2-1-3-6-4;1-4(2,3)5;;;1-2-3/h4-5,11H,1-3H3;4-6,10H,1-3H3;1-3,6H,(H,7,8);5H,1-3H3;2*1H4;3H
InChIKeyJIQKKMKUOVJCIV-UHFFFAOYSA-N
MW688.52 g/mol
LogP7.65
Rot. Bonds3

About CID 162051549

CID 162051549 (PubChem CID 162051549) has the molecular formula C29H49BBrN4O7S and a molecular weight of 688.52 g/mol.

Molecular Properties

Compound NameCID 162051549
PubChem CID162051549
Molecular FormulaC29H49BBrN4O7S
Molecular Weight688.52 g/mol
Exact Mass687.26
IUPAC Name—
SMILESC.C.CC(C)(C)O.CC(C)(C)OC(=O)c1ccc(Br)[nH]1.CC(C)(C)OC(=O)c1ccc[nH]1.O=C(O)c1ccc[nH]1.[B]=NS
InChIInChI=1S/C9H12BrNO2.C9H13NO2.C5H5NO2.C4H10O.2CH4.BHNS/c1-9(2,3)13-8(12)6-4-5-7(10)11-6;1-9(2,3)12-8(11)7-5-4-6-10-7;7-5(8)4-2-1-3-6-4;1-4(2,3)5;;;1-2-3/h4-5,11H,1-3H3;4-6,10H,1-3H3;1-3,6H,(H,7,8);5H,1-3H3;2*1H4;3H
InChIKeyJIQKKMKUOVJCIV-UHFFFAOYSA-N
XLogP7.65
TPSA169.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.52
LogP ≤ 57.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 162051549 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 162051549?
The IUPAC name of CID 162051549 (CID 162051549) is not available.
What is the SMILES notation for CID 162051549?
The canonical SMILES for CID 162051549 is C.C.CC(C)(C)O.CC(C)(C)OC(=O)c1ccc(Br)[nH]1.CC(C)(C)OC(=O)c1ccc[nH]1.O=C(O)c1ccc[nH]1.[B]=NS.
What is the InChIKey of CID 162051549?
The InChIKey is JIQKKMKUOVJCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2.C9H13NO2.C5H5NO2.C4H10O.2CH4.BHNS/c1-9(2,3)13-8(12)6-4-5-7(10)11-6;1-9(2,3)12-8(11)7-5-4-6-10-7;7-5(8)4-2-1-3-6-4;1-4(2,3)5;;;1-2-3/h4-5,11H,1-3H3;4-6,10H,1-3H3;1-3,6H,(H,7,8);5H,1-3H3;2*1H4;3H.
What are the key properties of CID 162051549?
CID 162051549 has a molecular weight of 688.52 g/mol, XLogP of 7.65, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162051549 is sourced from PubChem (CID 162051549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).