CID 158529126

C20H38BN3O5P2 — CID 158529126

IUPAC—
SMILES[B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN
InChIInChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1
InChIKeyFPFRXAUQRBECAI-OIXHRASTSA-N
MW473.30 g/mol
LogP3.41
Rot. Bonds14

About CID 158529126

CID 158529126 (PubChem CID 158529126) has the molecular formula C20H38BN3O5P2 and a molecular weight of 473.30 g/mol.

Molecular Properties

Compound NameCID 158529126
PubChem CID158529126
Molecular FormulaC20H38BN3O5P2
Molecular Weight473.30 g/mol
Exact Mass473.24
IUPAC Name—
SMILES[B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN
InChIInChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1
InChIKeyFPFRXAUQRBECAI-OIXHRASTSA-N
XLogP3.41
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 158529126?
The IUPAC name of CID 158529126 (CID 158529126) is not available.
What is the SMILES notation for CID 158529126?
The canonical SMILES for CID 158529126 is [B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN.
What is the InChIKey of CID 158529126?
The InChIKey is FPFRXAUQRBECAI-OIXHRASTSA-N. The full InChI is InChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1.
What are the key properties of CID 158529126?
CID 158529126 has a molecular weight of 473.30 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158529126 is sourced from PubChem (CID 158529126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).