CID 168912680

C16H21ClN4O3Si- — CID 168912680

IUPAC—
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OC[Si-](O)(O)c1cc(Cl)ccc12
InChIInChI=1S/C16H21ClN4O3Si/c1-10-6-16(7-13(18-10)14-8-21(2)20-19-14)12-4-3-11(17)5-15(12)25(22,23)9-24-16/h3-5,8,10,13,18,22-23H,6-7,9H2,1-2H3/q-1/t10-,13-,16?/m0/s1
InChIKeyHBEPRNKYSIXBDM-MRAATUQHSA-N
MW380.91 g/mol
LogP0.38
Rot. Bonds1

About CID 168912680

CID 168912680 (PubChem CID 168912680) has the molecular formula C16H21ClN4O3Si- and a molecular weight of 380.91 g/mol.

Molecular Properties

Compound NameCID 168912680
PubChem CID168912680
Molecular FormulaC16H21ClN4O3Si-
Molecular Weight380.91 g/mol
Exact Mass380.11
IUPAC Name—
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OC[Si-](O)(O)c1cc(Cl)ccc12
InChIInChI=1S/C16H21ClN4O3Si/c1-10-6-16(7-13(18-10)14-8-21(2)20-19-14)12-4-3-11(17)5-15(12)25(22,23)9-24-16/h3-5,8,10,13,18,22-23H,6-7,9H2,1-2H3/q-1/t10-,13-,16?/m0/s1
InChIKeyHBEPRNKYSIXBDM-MRAATUQHSA-N
XLogP0.38
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 168912680?
The IUPAC name of CID 168912680 (CID 168912680) is not available.
What is the SMILES notation for CID 168912680?
The canonical SMILES for CID 168912680 is C[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OC[Si-](O)(O)c1cc(Cl)ccc12.
What is the InChIKey of CID 168912680?
The InChIKey is HBEPRNKYSIXBDM-MRAATUQHSA-N. The full InChI is InChI=1S/C16H21ClN4O3Si/c1-10-6-16(7-13(18-10)14-8-21(2)20-19-14)12-4-3-11(17)5-15(12)25(22,23)9-24-16/h3-5,8,10,13,18,22-23H,6-7,9H2,1-2H3/q-1/t10-,13-,16?/m0/s1.
What are the key properties of CID 168912680?
CID 168912680 has a molecular weight of 380.91 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168912680 is sourced from PubChem (CID 168912680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).