CID 87111489

C17H33B2N4O5P — CID 87111489

IUPAC—
SMILES[B]C1CN(CC)CC(COP(=O)(N2CCNCC2)N2CC([B])OC(COC)C2)O1
InChIInChI=1S/C17H33B2N4O5P/c1-3-21-8-14(27-16(18)10-21)13-26-29(24,22-6-4-20-5-7-22)23-9-15(12-25-2)28-17(19)11-23/h14-17,20H,3-13H2,1-2H3
InChIKeyMNIKFCDSHAPKIQ-UHFFFAOYSA-N
MW426.07 g/mol
LogP-0.93
Rot. Bonds8

About CID 87111489

CID 87111489 (PubChem CID 87111489) has the molecular formula C17H33B2N4O5P and a molecular weight of 426.07 g/mol.

Molecular Properties

Compound NameCID 87111489
PubChem CID87111489
Molecular FormulaC17H33B2N4O5P
Molecular Weight426.07 g/mol
Exact Mass426.24
IUPAC Name—
SMILES[B]C1CN(CC)CC(COP(=O)(N2CCNCC2)N2CC([B])OC(COC)C2)O1
InChIInChI=1S/C17H33B2N4O5P/c1-3-21-8-14(27-16(18)10-21)13-26-29(24,22-6-4-20-5-7-22)23-9-15(12-25-2)28-17(19)11-23/h14-17,20H,3-13H2,1-2H3
InChIKeyMNIKFCDSHAPKIQ-UHFFFAOYSA-N
XLogP-0.93
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.07
LogP ≤ 5-0.93
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 87111489?
The IUPAC name of CID 87111489 (CID 87111489) is not available.
What is the SMILES notation for CID 87111489?
The canonical SMILES for CID 87111489 is [B]C1CN(CC)CC(COP(=O)(N2CCNCC2)N2CC([B])OC(COC)C2)O1.
What is the InChIKey of CID 87111489?
The InChIKey is MNIKFCDSHAPKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33B2N4O5P/c1-3-21-8-14(27-16(18)10-21)13-26-29(24,22-6-4-20-5-7-22)23-9-15(12-25-2)28-17(19)11-23/h14-17,20H,3-13H2,1-2H3.
What are the key properties of CID 87111489?
CID 87111489 has a molecular weight of 426.07 g/mol, XLogP of -0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87111489 is sourced from PubChem (CID 87111489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).