CID 134973998

C18H24BNO5 — CID 134973998

IUPAC—
SMILES[B][C@@H]1C[C@H]([C@H]2O[C@H](OC)[C@H]3OC(C)(C)O[C@H]32)N(Cc2ccccc2)O1
InChIInChI=1S/C18H24BNO5/c1-18(2)23-15-14(22-17(21-3)16(15)24-18)12-9-13(19)25-20(12)10-11-7-5-4-6-8-11/h4-8,12-17H,9-10H2,1-3H3/t12-,13+,14-,15+,16+,17+/m1/s1
InChIKeyPIVIJBNNMAWNFQ-DZTUFKMZSA-N
MW345.20 g/mol
LogP1.58
Rot. Bonds4

About CID 134973998

CID 134973998 (PubChem CID 134973998) has the molecular formula C18H24BNO5 and a molecular weight of 345.20 g/mol.

Molecular Properties

Compound NameCID 134973998
PubChem CID134973998
Molecular FormulaC18H24BNO5
Molecular Weight345.20 g/mol
Exact Mass345.17
IUPAC Name—
SMILES[B][C@@H]1C[C@H]([C@H]2O[C@H](OC)[C@H]3OC(C)(C)O[C@H]32)N(Cc2ccccc2)O1
InChIInChI=1S/C18H24BNO5/c1-18(2)23-15-14(22-17(21-3)16(15)24-18)12-9-13(19)25-20(12)10-11-7-5-4-6-8-11/h4-8,12-17H,9-10H2,1-3H3/t12-,13+,14-,15+,16+,17+/m1/s1
InChIKeyPIVIJBNNMAWNFQ-DZTUFKMZSA-N
XLogP1.58
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134973998?
The IUPAC name of CID 134973998 (CID 134973998) is not available.
What is the SMILES notation for CID 134973998?
The canonical SMILES for CID 134973998 is [B][C@@H]1C[C@H]([C@H]2O[C@H](OC)[C@H]3OC(C)(C)O[C@H]32)N(Cc2ccccc2)O1.
What is the InChIKey of CID 134973998?
The InChIKey is PIVIJBNNMAWNFQ-DZTUFKMZSA-N. The full InChI is InChI=1S/C18H24BNO5/c1-18(2)23-15-14(22-17(21-3)16(15)24-18)12-9-13(19)25-20(12)10-11-7-5-4-6-8-11/h4-8,12-17H,9-10H2,1-3H3/t12-,13+,14-,15+,16+,17+/m1/s1.
What are the key properties of CID 134973998?
CID 134973998 has a molecular weight of 345.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134973998 is sourced from PubChem (CID 134973998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).