CID 170742993

C22H47BO3S — CID 170742993

IUPAC—
SMILES[B]CCCCCCOS(C)(C)OC(CCC)OCCCCCCCCCC
InChIInChI=1S/C22H47BO3S/c1-5-7-8-9-10-11-13-16-20-24-22(18-6-2)26-27(3,4)25-21-17-14-12-15-19-23/h22H,5-21H2,1-4H3
InChIKeyDGVYFIXZJIUUKW-UHFFFAOYSA-N
MW402.49 g/mol
LogP7.34
Rot. Bonds21

About CID 170742993

CID 170742993 (PubChem CID 170742993) has the molecular formula C22H47BO3S and a molecular weight of 402.49 g/mol.

Molecular Properties

Compound NameCID 170742993
PubChem CID170742993
Molecular FormulaC22H47BO3S
Molecular Weight402.49 g/mol
Exact Mass402.33
IUPAC Name—
SMILES[B]CCCCCCOS(C)(C)OC(CCC)OCCCCCCCCCC
InChIInChI=1S/C22H47BO3S/c1-5-7-8-9-10-11-13-16-20-24-22(18-6-2)26-27(3,4)25-21-17-14-12-15-19-23/h22H,5-21H2,1-4H3
InChIKeyDGVYFIXZJIUUKW-UHFFFAOYSA-N
XLogP7.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 170742993 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

lithium 1-undecoxybutyl sulfate
CID 88642702
1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
CID 88651835
1-hexoxybutoxy(dihexyl)alumane
CID 139905130
1,1-dibutoxyoctane
CID 54557001
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
CID 176937236
CID 176937236
1-(1-propoxypropoxy)hexane
CID 89482622
6-methyl-1,1-dioctoxyheptane
CID 171428766
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dioctadecoxybutan-1-amine
CID 87498240
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798

Frequently Asked Questions

What is the IUPAC name of CID 170742993?
The IUPAC name of CID 170742993 (CID 170742993) is not available.
What is the SMILES notation for CID 170742993?
The canonical SMILES for CID 170742993 is [B]CCCCCCOS(C)(C)OC(CCC)OCCCCCCCCCC.
What is the InChIKey of CID 170742993?
The InChIKey is DGVYFIXZJIUUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47BO3S/c1-5-7-8-9-10-11-13-16-20-24-22(18-6-2)26-27(3,4)25-21-17-14-12-15-19-23/h22H,5-21H2,1-4H3.
What are the key properties of CID 170742993?
CID 170742993 has a molecular weight of 402.49 g/mol, XLogP of 7.34, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170742993 is sourced from PubChem (CID 170742993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).