CID 59905342

C37H71N4O6Si — CID 59905342

IUPAC—
SMILESCCCCCCC1C=C(CCCCCCCC(=O)N(CC[NH])CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1
InChIInChI=1S/C37H71N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4/h29,33,35,38H,6-28,30-31H2,1-5H3,(H2,39,40,44)
InChIKeyBKTFHUNANHDSJL-UHFFFAOYSA-N
MW696.08 g/mol
LogP7.47
Rot. Bonds30

About CID 59905342

CID 59905342 (PubChem CID 59905342) has the molecular formula C37H71N4O6Si and a molecular weight of 696.08 g/mol.

Molecular Properties

Compound NameCID 59905342
PubChem CID59905342
Molecular FormulaC37H71N4O6Si
Molecular Weight696.08 g/mol
Exact Mass695.51
IUPAC Name—
SMILESCCCCCCC1C=C(CCCCCCCC(=O)N(CC[NH])CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1
InChIInChI=1S/C37H71N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4/h29,33,35,38H,6-28,30-31H2,1-5H3,(H2,39,40,44)
InChIKeyBKTFHUNANHDSJL-UHFFFAOYSA-N
XLogP7.47
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59905342?
The IUPAC name of CID 59905342 (CID 59905342) is not available.
What is the SMILES notation for CID 59905342?
The canonical SMILES for CID 59905342 is CCCCCCC1C=C(CCCCCCCC(=O)N(CC[NH])CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1.
What is the InChIKey of CID 59905342?
The InChIKey is BKTFHUNANHDSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4/h29,33,35,38H,6-28,30-31H2,1-5H3,(H2,39,40,44).
What are the key properties of CID 59905342?
CID 59905342 has a molecular weight of 696.08 g/mol, XLogP of 7.47, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59905342 is sourced from PubChem (CID 59905342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).