CID 87839414

C21H44BNO2 — CID 87839414

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCN(C)C.[B]C(=O)O
InChIInChI=1S/C20H43N.CHBO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;2-1(3)4/h4-20H2,1-3H3;(H,3,4)
InChIKeyILDULSGIXYHAGJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP6.64
Rot. Bonds17

About CID 87839414

CID 87839414 (PubChem CID 87839414) has the molecular formula C21H44BNO2 and a molecular weight of 353.40 g/mol.

Molecular Properties

Compound NameCID 87839414
PubChem CID87839414
Molecular FormulaC21H44BNO2
Molecular Weight353.40 g/mol
Exact Mass353.35
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCN(C)C.[B]C(=O)O
InChIInChI=1S/C20H43N.CHBO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;2-1(3)4/h4-20H2,1-3H3;(H,3,4)
InChIKeyILDULSGIXYHAGJ-UHFFFAOYSA-N
XLogP6.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 87839414 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
2-chloroacetic acid;N,N-dimethyldodecan-1-amine
CID 71300539
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
acetic acid;N,N-dimethyldodecan-1-amine;guanidine
CID 174976714
N,N-dimethyldodecan-1-amine;hypobromous acid
CID 175692920
N,N-dimethyloctan-1-amine;trihydrochloride
CID 172784847
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
N,N-dimethylpentacosan-1-amine;hydrobromide
CID 174802696

Frequently Asked Questions

What is the IUPAC name of CID 87839414?
The IUPAC name of CID 87839414 (CID 87839414) is not available.
What is the SMILES notation for CID 87839414?
The canonical SMILES for CID 87839414 is CCCCCCCCCCCCCCCCCCN(C)C.[B]C(=O)O.
What is the InChIKey of CID 87839414?
The InChIKey is ILDULSGIXYHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.CHBO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;2-1(3)4/h4-20H2,1-3H3;(H,3,4).
What are the key properties of CID 87839414?
CID 87839414 has a molecular weight of 353.40 g/mol, XLogP of 6.64, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87839414 is sourced from PubChem (CID 87839414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).