CID 72712429

C20H37BN2O4P — CID 72712429

IUPAC—
SMILESCCOP(=O)(OCC)C(N(OC(C)c1ccccn1)C(C)(C)C)C(C)(C)C.[B]
InChIInChI=1S/C20H37N2O4P.B/c1-10-24-27(23,25-11-2)18(19(4,5)6)22(20(7,8)9)26-16(3)17-14-12-13-15-21-17;/h12-16,18H,10-11H2,1-9H3;
InChIKeyOLTABYWQWXCNKO-UHFFFAOYSA-N
MW411.31 g/mol
LogP5.43
Rot. Bonds9

About CID 72712429

CID 72712429 (PubChem CID 72712429) has the molecular formula C20H37BN2O4P and a molecular weight of 411.31 g/mol.

Molecular Properties

Compound NameCID 72712429
PubChem CID72712429
Molecular FormulaC20H37BN2O4P
Molecular Weight411.31 g/mol
Exact Mass411.26
IUPAC Name—
SMILESCCOP(=O)(OCC)C(N(OC(C)c1ccccn1)C(C)(C)C)C(C)(C)C.[B]
InChIInChI=1S/C20H37N2O4P.B/c1-10-24-27(23,25-11-2)18(19(4,5)6)22(20(7,8)9)26-16(3)17-14-12-13-15-21-17;/h12-16,18H,10-11H2,1-9H3;
InChIKeyOLTABYWQWXCNKO-UHFFFAOYSA-N
XLogP5.43
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 72712429?
The IUPAC name of CID 72712429 (CID 72712429) is not available.
What is the SMILES notation for CID 72712429?
The canonical SMILES for CID 72712429 is CCOP(=O)(OCC)C(N(OC(C)c1ccccn1)C(C)(C)C)C(C)(C)C.[B].
What is the InChIKey of CID 72712429?
The InChIKey is OLTABYWQWXCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2O4P.B/c1-10-24-27(23,25-11-2)18(19(4,5)6)22(20(7,8)9)26-16(3)17-14-12-13-15-21-17;/h12-16,18H,10-11H2,1-9H3;.
What are the key properties of CID 72712429?
CID 72712429 has a molecular weight of 411.31 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72712429 is sourced from PubChem (CID 72712429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).