N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid

C16H38N2O4S — CID 175143931

IUPACN,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid
SMILESCCN(CC)CC.CN(C)C1CCCCC1.O=S(=O)(O)CCO
InChIInChI=1S/C8H17N.C6H15N.C2H6O4S/c1-9(2)8-6-4-3-5-7-8;1-4-7(5-2)6-3;3-1-2-7(4,5)6/h8H,3-7H2,1-2H3;4-6H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyUARLQEKFBLBCAK-UHFFFAOYSA-N
MW354.56 g/mol
LogP2.10
Rot. Bonds6

About N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid

N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid (PubChem CID 175143931) has the molecular formula C16H38N2O4S and a molecular weight of 354.56 g/mol. Its IUPAC name is N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid
PubChem CID175143931
Molecular FormulaC16H38N2O4S
Molecular Weight354.56 g/mol
Exact Mass354.26
IUPAC NameN,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid
SMILESCCN(CC)CC.CN(C)C1CCCCC1.O=S(=O)(O)CCO
InChIInChI=1S/C8H17N.C6H15N.C2H6O4S/c1-9(2)8-6-4-3-5-7-8;1-4-7(5-2)6-3;3-1-2-7(4,5)6/h8H,3-7H2,1-2H3;4-6H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyUARLQEKFBLBCAK-UHFFFAOYSA-N
XLogP2.10
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid?
The IUPAC name of N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid (CID 175143931) is N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid is CCN(CC)CC.CN(C)C1CCCCC1.O=S(=O)(O)CCO.
What is the InChIKey of N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid?
The InChIKey is UARLQEKFBLBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C6H15N.C2H6O4S/c1-9(2)8-6-4-3-5-7-8;1-4-7(5-2)6-3;3-1-2-7(4,5)6/h8H,3-7H2,1-2H3;4-6H2,1-3H3;3H,1-2H2,(H,4,5,6).
What are the key properties of N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid?
N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid has a molecular weight of 354.56 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;N,N-dimethylcyclohexanamine;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 175143931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).