CID 87643366

C20H43BN2 — CID 87643366

IUPAC—
SMILES[B]CCCC(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C20H43BN2/c1-5-9-16-22(17-10-6-2)20(14-13-15-21)23(18-11-7-3)19-12-8-4/h20H,5-19H2,1-4H3
InChIKeyIQQQXYBKYUKKDC-UHFFFAOYSA-N
MW322.39 g/mol
LogP5.48
Rot. Bonds17

About CID 87643366

CID 87643366 (PubChem CID 87643366) has the molecular formula C20H43BN2 and a molecular weight of 322.39 g/mol.

Molecular Properties

Compound NameCID 87643366
PubChem CID87643366
Molecular FormulaC20H43BN2
Molecular Weight322.39 g/mol
Exact Mass322.35
IUPAC Name—
SMILES[B]CCCC(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C20H43BN2/c1-5-9-16-22(17-10-6-2)20(14-13-15-21)23(18-11-7-3)19-12-8-4/h20H,5-19H2,1-4H3
InChIKeyIQQQXYBKYUKKDC-UHFFFAOYSA-N
XLogP5.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.39
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87643366?
The IUPAC name of CID 87643366 (CID 87643366) is not available.
What is the SMILES notation for CID 87643366?
The canonical SMILES for CID 87643366 is [B]CCCC(N(CCCC)CCCC)N(CCCC)CCCC.
What is the InChIKey of CID 87643366?
The InChIKey is IQQQXYBKYUKKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43BN2/c1-5-9-16-22(17-10-6-2)20(14-13-15-21)23(18-11-7-3)19-12-8-4/h20H,5-19H2,1-4H3.
What are the key properties of CID 87643366?
CID 87643366 has a molecular weight of 322.39 g/mol, XLogP of 5.48, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87643366 is sourced from PubChem (CID 87643366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).