CID 88530029

C12H26BN3O4P2 — CID 88530029

IUPAC—
SMILES[B]C1CN(P)CC(COP(=O)(N(C)C)N2CCOC(C)C2)O1
InChIInChI=1S/C12H26BN3O4P2/c1-10-6-16(4-5-18-10)22(17,14(2)3)19-9-11-7-15(21)8-12(13)20-11/h10-12H,4-9,21H2,1-3H3
InChIKeyJDSLRKKROJPBOY-UHFFFAOYSA-N
MW349.12 g/mol
LogP0.38
Rot. Bonds5

About CID 88530029

CID 88530029 (PubChem CID 88530029) has the molecular formula C12H26BN3O4P2 and a molecular weight of 349.12 g/mol.

Molecular Properties

Compound NameCID 88530029
PubChem CID88530029
Molecular FormulaC12H26BN3O4P2
Molecular Weight349.12 g/mol
Exact Mass349.15
IUPAC Name—
SMILES[B]C1CN(P)CC(COP(=O)(N(C)C)N2CCOC(C)C2)O1
InChIInChI=1S/C12H26BN3O4P2/c1-10-6-16(4-5-18-10)22(17,14(2)3)19-9-11-7-15(21)8-12(13)20-11/h10-12H,4-9,21H2,1-3H3
InChIKeyJDSLRKKROJPBOY-UHFFFAOYSA-N
XLogP0.38
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 50.38
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 88530029?
The IUPAC name of CID 88530029 (CID 88530029) is not available.
What is the SMILES notation for CID 88530029?
The canonical SMILES for CID 88530029 is [B]C1CN(P)CC(COP(=O)(N(C)C)N2CCOC(C)C2)O1.
What is the InChIKey of CID 88530029?
The InChIKey is JDSLRKKROJPBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BN3O4P2/c1-10-6-16(4-5-18-10)22(17,14(2)3)19-9-11-7-15(21)8-12(13)20-11/h10-12H,4-9,21H2,1-3H3.
What are the key properties of CID 88530029?
CID 88530029 has a molecular weight of 349.12 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88530029 is sourced from PubChem (CID 88530029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).