CID 152858689

C17H34B2N3O4P — CID 152858689

IUPAC—
SMILES[B]C1CN(C)CC(COP(=O)(N(C)C)N2CC([B])OC(CC(C)(C)C)C2)O1
InChIInChI=1S/C17H34B2N3O4P/c1-17(2,3)7-13-9-22(11-16(19)25-13)27(23,20(4)5)24-12-14-8-21(6)10-15(18)26-14/h13-16H,7-12H2,1-6H3
InChIKeyCMMIBLPHWAMXOL-UHFFFAOYSA-N
MW397.07 g/mol
LogP1.13
Rot. Bonds6

About CID 152858689

CID 152858689 (PubChem CID 152858689) has the molecular formula C17H34B2N3O4P and a molecular weight of 397.07 g/mol.

Molecular Properties

Compound NameCID 152858689
PubChem CID152858689
Molecular FormulaC17H34B2N3O4P
Molecular Weight397.07 g/mol
Exact Mass397.25
IUPAC Name—
SMILES[B]C1CN(C)CC(COP(=O)(N(C)C)N2CC([B])OC(CC(C)(C)C)C2)O1
InChIInChI=1S/C17H34B2N3O4P/c1-17(2,3)7-13-9-22(11-16(19)25-13)27(23,20(4)5)24-12-14-8-21(6)10-15(18)26-14/h13-16H,7-12H2,1-6H3
InChIKeyCMMIBLPHWAMXOL-UHFFFAOYSA-N
XLogP1.13
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 152858689?
The IUPAC name of CID 152858689 (CID 152858689) is not available.
What is the SMILES notation for CID 152858689?
The canonical SMILES for CID 152858689 is [B]C1CN(C)CC(COP(=O)(N(C)C)N2CC([B])OC(CC(C)(C)C)C2)O1.
What is the InChIKey of CID 152858689?
The InChIKey is CMMIBLPHWAMXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34B2N3O4P/c1-17(2,3)7-13-9-22(11-16(19)25-13)27(23,20(4)5)24-12-14-8-21(6)10-15(18)26-14/h13-16H,7-12H2,1-6H3.
What are the key properties of CID 152858689?
CID 152858689 has a molecular weight of 397.07 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152858689 is sourced from PubChem (CID 152858689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).