CID 88582557

C14H23BN4O3 — CID 88582557

IUPAC—
SMILES[B]CCCCC(N)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O
InChIInChI=1S/C14H23BN4O3/c15-6-2-1-4-14(16,13(21)22)5-8-19-7-3-11-10(9-19)12(20)18-17-11/h1-9,16H2,(H,21,22)(H2,17,18,20)
InChIKeyIYTUHQPQEOFANE-UHFFFAOYSA-N
MW306.18 g/mol
LogP-0.01
Rot. Bonds8

About CID 88582557

CID 88582557 (PubChem CID 88582557) has the molecular formula C14H23BN4O3 and a molecular weight of 306.18 g/mol.

Molecular Properties

Compound NameCID 88582557
PubChem CID88582557
Molecular FormulaC14H23BN4O3
Molecular Weight306.18 g/mol
Exact Mass306.19
IUPAC Name—
SMILES[B]CCCCC(N)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O
InChIInChI=1S/C14H23BN4O3/c15-6-2-1-4-14(16,13(21)22)5-8-19-7-3-11-10(9-19)12(20)18-17-11/h1-9,16H2,(H,21,22)(H2,17,18,20)
InChIKeyIYTUHQPQEOFANE-UHFFFAOYSA-N
XLogP-0.01
TPSA115.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88582557?
The IUPAC name of CID 88582557 (CID 88582557) is not available.
What is the SMILES notation for CID 88582557?
The canonical SMILES for CID 88582557 is [B]CCCCC(N)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O.
What is the InChIKey of CID 88582557?
The InChIKey is IYTUHQPQEOFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN4O3/c15-6-2-1-4-14(16,13(21)22)5-8-19-7-3-11-10(9-19)12(20)18-17-11/h1-9,16H2,(H,21,22)(H2,17,18,20).
What are the key properties of CID 88582557?
CID 88582557 has a molecular weight of 306.18 g/mol, XLogP of -0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582557 is sourced from PubChem (CID 88582557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).