CID 160755103

C20H37BN2NaO6 — CID 160755103

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)CC1.[B].[H-].[Na+]
InChIInChI=1S/C10H19NO3.C10H17NO3.B.Na.H/c2*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;;;/h8,12H,4-7H2,1-3H3;4-7H2,1-3H3;;;/q;;;+1;-1
InChIKeyHAJPGPDBQWZOSE-UHFFFAOYSA-N
MW435.33 g/mol
LogP-0.30
Rot. Bonds

About CID 160755103

CID 160755103 (PubChem CID 160755103) has the molecular formula C20H37BN2NaO6 and a molecular weight of 435.33 g/mol.

Molecular Properties

Compound NameCID 160755103
PubChem CID160755103
Molecular FormulaC20H37BN2NaO6
Molecular Weight435.33 g/mol
Exact Mass435.26
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)CC1.[B].[H-].[Na+]
InChIInChI=1S/C10H19NO3.C10H17NO3.B.Na.H/c2*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;;;/h8,12H,4-7H2,1-3H3;4-7H2,1-3H3;;;/q;;;+1;-1
InChIKeyHAJPGPDBQWZOSE-UHFFFAOYSA-N
XLogP-0.30
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 160755103?
The IUPAC name of CID 160755103 (CID 160755103) is not available.
What is the SMILES notation for CID 160755103?
The canonical SMILES for CID 160755103 is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 160755103?
The InChIKey is HAJPGPDBQWZOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.C10H17NO3.B.Na.H/c2*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;;;/h8,12H,4-7H2,1-3H3;4-7H2,1-3H3;;;/q;;;+1;-1.
What are the key properties of CID 160755103?
CID 160755103 has a molecular weight of 435.33 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160755103 is sourced from PubChem (CID 160755103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).