sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide

C16H30BNaO3S — CID 23697394

IUPACsodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
SMILESCCCCCCCCCCCCc1csc([B-](O)(O)O)c1.[Na+]
InChIInChI=1S/C16H30BO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(21-14-15)17(18,19)20;/h13-14,18-20H,2-12H2,1H3;/q-1;+1
InChIKeyAAUMLYJAJXPPKF-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.34
Rot. Bonds12

About sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide

sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide (PubChem CID 23697394) has the molecular formula C16H30BNaO3S and a molecular weight of 336.28 g/mol. Its IUPAC name is sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide.

Molecular Properties

Compound Namesodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
PubChem CID23697394
Molecular FormulaC16H30BNaO3S
Molecular Weight336.28 g/mol
Exact Mass336.19
IUPAC Namesodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
SMILESCCCCCCCCCCCCc1csc([B-](O)(O)O)c1.[Na+]
InChIInChI=1S/C16H30BO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(21-14-15)17(18,19)20;/h13-14,18-20H,2-12H2,1H3;/q-1;+1
InChIKeyAAUMLYJAJXPPKF-UHFFFAOYSA-N
XLogP0.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide 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

4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
4-dodecylthiophene-2-carboxylic acid
CID 70496185
disodium;(4-octylthiophen-2-yl)-dioxidoborane
CID 177471091
sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide
CID 23684329
1,1-bis(4-hexylthiophen-2-yl)propan-2-one
CID 118412629
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
tert-butyl-(4-dodecylthiophen-2-yl)tin
CID 141271946
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
4-butyl-2-methylthiophene
CID 59065430
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
tributyl-(4-pentylthiophen-2-yl)stannane
CID 176916017
3-heptylthiophene;3-hexylthiophene
CID 159152668

Frequently Asked Questions

What is the IUPAC name of sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide?
The IUPAC name of sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide (CID 23697394) is sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide.
What is the SMILES notation for sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide?
The canonical SMILES for sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide is CCCCCCCCCCCCc1csc([B-](O)(O)O)c1.[Na+].
What is the InChIKey of sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide?
The InChIKey is AAUMLYJAJXPPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(21-14-15)17(18,19)20;/h13-14,18-20H,2-12H2,1H3;/q-1;+1.
What are the key properties of sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide?
sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide has a molecular weight of 336.28 g/mol, XLogP of 0.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide is sourced from PubChem (CID 23697394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).