CID 170609794

C31H46ClN7O4Si- — CID 170609794

IUPAC—
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2C1=CN(CCO[Si-](C)(C)C(C)(C)C)NN1
InChIInChI=1S/C31H46ClN7O4Si/c1-30(2,3)43-29(40)34-24-15-22(32)16-25-28(24)23(21-17-33-39(18-21)27-11-9-10-13-41-27)19-38(25)26-20-37(36-35-26)12-14-42-44(7,8)31(4,5)6/h15-20,27,35-36H,9-14H2,1-8H3,(H,34,40)/q-1
InChIKeyWWOPAXQCIQQCKB-UHFFFAOYSA-N
MW644.29 g/mol
LogP7.31
Rot. Bonds8

About CID 170609794

CID 170609794 (PubChem CID 170609794) has the molecular formula C31H46ClN7O4Si- and a molecular weight of 644.29 g/mol.

Molecular Properties

Compound NameCID 170609794
PubChem CID170609794
Molecular FormulaC31H46ClN7O4Si-
Molecular Weight644.29 g/mol
Exact Mass643.31
IUPAC Name—
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2C1=CN(CCO[Si-](C)(C)C(C)(C)C)NN1
InChIInChI=1S/C31H46ClN7O4Si/c1-30(2,3)43-29(40)34-24-15-22(32)16-25-28(24)23(21-17-33-39(18-21)27-11-9-10-13-41-27)19-38(25)26-20-37(36-35-26)12-14-42-44(7,8)31(4,5)6/h15-20,27,35-36H,9-14H2,1-8H3,(H,34,40)/q-1
InChIKeyWWOPAXQCIQQCKB-UHFFFAOYSA-N
XLogP7.31
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.29
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 170609794?
The IUPAC name of CID 170609794 (CID 170609794) is not available.
What is the SMILES notation for CID 170609794?
The canonical SMILES for CID 170609794 is CC(C)(C)OC(=O)Nc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2C1=CN(CCO[Si-](C)(C)C(C)(C)C)NN1.
What is the InChIKey of CID 170609794?
The InChIKey is WWOPAXQCIQQCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClN7O4Si/c1-30(2,3)43-29(40)34-24-15-22(32)16-25-28(24)23(21-17-33-39(18-21)27-11-9-10-13-41-27)19-38(25)26-20-37(36-35-26)12-14-42-44(7,8)31(4,5)6/h15-20,27,35-36H,9-14H2,1-8H3,(H,34,40)/q-1.
What are the key properties of CID 170609794?
CID 170609794 has a molecular weight of 644.29 g/mol, XLogP of 7.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170609794 is sourced from PubChem (CID 170609794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).