CID 58354061

C20H40B2N3O4P — CID 58354061

IUPAC—
SMILES[B]C1CN(C(C)(C)C)CC(COP(=O)(N(C)C)C(C)(C)N2CC([B])OC(CC)C2)O1
InChIInChI=1S/C20H40B2N3O4P/c1-9-15-10-25(13-18(22)28-15)20(5,6)30(26,23(7)8)27-14-16-11-24(19(2,3)4)12-17(21)29-16/h15-18H,9-14H2,1-8H3
InChIKeyIJDUSGLVRYEWPZ-UHFFFAOYSA-N
MW439.16 g/mol
LogP2.09
Rot. Bonds7

About CID 58354061

CID 58354061 (PubChem CID 58354061) has the molecular formula C20H40B2N3O4P and a molecular weight of 439.16 g/mol.

Molecular Properties

Compound NameCID 58354061
PubChem CID58354061
Molecular FormulaC20H40B2N3O4P
Molecular Weight439.16 g/mol
Exact Mass439.29
IUPAC Name—
SMILES[B]C1CN(C(C)(C)C)CC(COP(=O)(N(C)C)C(C)(C)N2CC([B])OC(CC)C2)O1
InChIInChI=1S/C20H40B2N3O4P/c1-9-15-10-25(13-18(22)28-15)20(5,6)30(26,23(7)8)27-14-16-11-24(19(2,3)4)12-17(21)29-16/h15-18H,9-14H2,1-8H3
InChIKeyIJDUSGLVRYEWPZ-UHFFFAOYSA-N
XLogP2.09
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.16
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58354061?
The IUPAC name of CID 58354061 (CID 58354061) is not available.
What is the SMILES notation for CID 58354061?
The canonical SMILES for CID 58354061 is [B]C1CN(C(C)(C)C)CC(COP(=O)(N(C)C)C(C)(C)N2CC([B])OC(CC)C2)O1.
What is the InChIKey of CID 58354061?
The InChIKey is IJDUSGLVRYEWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40B2N3O4P/c1-9-15-10-25(13-18(22)28-15)20(5,6)30(26,23(7)8)27-14-16-11-24(19(2,3)4)12-17(21)29-16/h15-18H,9-14H2,1-8H3.
What are the key properties of CID 58354061?
CID 58354061 has a molecular weight of 439.16 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58354061 is sourced from PubChem (CID 58354061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).