2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane

C37H66BrNO2S2 — CID 161175452

IUPAC2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane
SMILESC.CCCCCCCCCCCCc1ccsc1Br.CCCCCCCCCCCCc1ccsc1C=O.CN(C)C=O
InChIInChI=1S/C17H28OS.C16H27BrS.C3H7NO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-19-17(16)15-18;1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18-16(15)17;1-4(2)3-5;/h13-15H,2-12H2,1H3;13-14H,2-12H2,1H3;3H,1-2H3;1H4
InChIKeyURSYRTHOQHDXGD-UHFFFAOYSA-N
MW700.98 g/mol
LogP13.34
Rot. Bonds24

About 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane

2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane (PubChem CID 161175452) has the molecular formula C37H66BrNO2S2 and a molecular weight of 700.98 g/mol. Its IUPAC name is 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane.

Molecular Properties

Compound Name2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane
PubChem CID161175452
Molecular FormulaC37H66BrNO2S2
Molecular Weight700.98 g/mol
Exact Mass699.37
IUPAC Name2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane
SMILESC.CCCCCCCCCCCCc1ccsc1Br.CCCCCCCCCCCCc1ccsc1C=O.CN(C)C=O
InChIInChI=1S/C17H28OS.C16H27BrS.C3H7NO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-19-17(16)15-18;1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18-16(15)17;1-4(2)3-5;/h13-15H,2-12H2,1H3;13-14H,2-12H2,1H3;3H,1-2H3;1H4
InChIKeyURSYRTHOQHDXGD-UHFFFAOYSA-N
XLogP13.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
3-non-5-ynylthiophene-2-carbaldehyde
CID 18373118
2-ethenyl-3-tetradecylthiophene
CID 150440528
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
2,3-didodecylthiophene
CID 66897470
4-(3-butylthiophen-2-yl)but-3-enal
CID 170481673
3-dodecylthiophene-2-sulfonamide
CID 154311081
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
N-[3-(3-hexylthiophen-2-yl)prop-2-enyl]acetamide
CID 169465939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane?
The IUPAC name of 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane (CID 161175452) is 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane.
What is the SMILES notation for 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane?
The canonical SMILES for 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane is C.CCCCCCCCCCCCc1ccsc1Br.CCCCCCCCCCCCc1ccsc1C=O.CN(C)C=O.
What is the InChIKey of 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane?
The InChIKey is URSYRTHOQHDXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS.C16H27BrS.C3H7NO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-19-17(16)15-18;1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18-16(15)17;1-4(2)3-5;/h13-15H,2-12H2,1H3;13-14H,2-12H2,1H3;3H,1-2H3;1H4.
What are the key properties of 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane?
2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane has a molecular weight of 700.98 g/mol, XLogP of 13.34, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane is sourced from PubChem (CID 161175452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).