CID 90278442

C16H31B2N4O5P — CID 90278442

IUPAC—
SMILES[B]C1CN(C)CC(COP(=O)(N2CCNCC2)N2CC([B])OC(COC)C2)O1
InChIInChI=1S/C16H31B2N4O5P/c1-20-7-13(26-15(17)9-20)12-25-28(23,21-5-3-19-4-6-21)22-8-14(11-24-2)27-16(18)10-22/h13-16,19H,3-12H2,1-2H3
InChIKeyIZYFFFAUBVYRIM-UHFFFAOYSA-N
MW412.05 g/mol
LogP-1.32
Rot. Bonds7

About CID 90278442

CID 90278442 (PubChem CID 90278442) has the molecular formula C16H31B2N4O5P and a molecular weight of 412.05 g/mol.

Molecular Properties

Compound NameCID 90278442
PubChem CID90278442
Molecular FormulaC16H31B2N4O5P
Molecular Weight412.05 g/mol
Exact Mass412.22
IUPAC Name—
SMILES[B]C1CN(C)CC(COP(=O)(N2CCNCC2)N2CC([B])OC(COC)C2)O1
InChIInChI=1S/C16H31B2N4O5P/c1-20-7-13(26-15(17)9-20)12-25-28(23,21-5-3-19-4-6-21)22-8-14(11-24-2)27-16(18)10-22/h13-16,19H,3-12H2,1-2H3
InChIKeyIZYFFFAUBVYRIM-UHFFFAOYSA-N
XLogP-1.32
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.05
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 90278442?
The IUPAC name of CID 90278442 (CID 90278442) is not available.
What is the SMILES notation for CID 90278442?
The canonical SMILES for CID 90278442 is [B]C1CN(C)CC(COP(=O)(N2CCNCC2)N2CC([B])OC(COC)C2)O1.
What is the InChIKey of CID 90278442?
The InChIKey is IZYFFFAUBVYRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31B2N4O5P/c1-20-7-13(26-15(17)9-20)12-25-28(23,21-5-3-19-4-6-21)22-8-14(11-24-2)27-16(18)10-22/h13-16,19H,3-12H2,1-2H3.
What are the key properties of CID 90278442?
CID 90278442 has a molecular weight of 412.05 g/mol, XLogP of -1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90278442 is sourced from PubChem (CID 90278442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).