N,N-diethylethanamine;2-dodecylbenzenesulfonic acid

C24H45NO3S — CID 21271047

IUPACN,N-diethylethanamine;2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C18H30O3S.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-4-7(5-2)6-3/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);4-6H2,1-3H3
InChIKeyFPVUZQOOXYYCIH-UHFFFAOYSA-N
MW427.70 g/mol
LogP6.74
Rot. Bonds15

About N,N-diethylethanamine;2-dodecylbenzenesulfonic acid

N,N-diethylethanamine;2-dodecylbenzenesulfonic acid (PubChem CID 21271047) has the molecular formula C24H45NO3S and a molecular weight of 427.70 g/mol. Its IUPAC name is N,N-diethylethanamine;2-dodecylbenzenesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-dodecylbenzenesulfonic acid
PubChem CID21271047
Molecular FormulaC24H45NO3S
Molecular Weight427.70 g/mol
Exact Mass427.31
IUPAC NameN,N-diethylethanamine;2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C18H30O3S.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-4-7(5-2)6-3/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);4-6H2,1-3H3
InChIKeyFPVUZQOOXYYCIH-UHFFFAOYSA-N
XLogP6.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.70
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-dodecylbenzenesulfonic acid?
The IUPAC name of N,N-diethylethanamine;2-dodecylbenzenesulfonic acid (CID 21271047) is N,N-diethylethanamine;2-dodecylbenzenesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2-dodecylbenzenesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2-dodecylbenzenesulfonic acid?
The InChIKey is FPVUZQOOXYYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-4-7(5-2)6-3/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-dodecylbenzenesulfonic acid?
N,N-diethylethanamine;2-dodecylbenzenesulfonic acid has a molecular weight of 427.70 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-dodecylbenzenesulfonic acid is sourced from PubChem (CID 21271047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).