2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium

C24H52N2O3S — CID 14275517

IUPAC2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCNC1CCCCC1
InChIInChI=1S/C16H36N.C8H17NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-13(11,12)7-6-9-8-4-2-1-3-5-8/h5-16H2,1-4H3;8-9H,1-7H2,(H,10,11,12)/q+1;/p-1
InChIKeyFFSWQKVWZLBBRR-UHFFFAOYSA-M
MW448.76 g/mol
LogP5.46
Rot. Bonds16

About 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium

2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium (PubChem CID 14275517) has the molecular formula C24H52N2O3S and a molecular weight of 448.76 g/mol. Its IUPAC name is 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium.

Molecular Properties

Compound Name2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium
PubChem CID14275517
Molecular FormulaC24H52N2O3S
Molecular Weight448.76 g/mol
Exact Mass448.37
IUPAC Name2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCNC1CCCCC1
InChIInChI=1S/C16H36N.C8H17NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-13(11,12)7-6-9-8-4-2-1-3-5-8/h5-16H2,1-4H3;8-9H,1-7H2,(H,10,11,12)/q+1;/p-1
InChIKeyFFSWQKVWZLBBRR-UHFFFAOYSA-M
XLogP5.46
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium?
The IUPAC name of 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium (CID 14275517) is 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium.
What is the SMILES notation for 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium?
The canonical SMILES for 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCNC1CCCCC1.
What is the InChIKey of 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium?
The InChIKey is FFSWQKVWZLBBRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8H17NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-13(11,12)7-6-9-8-4-2-1-3-5-8/h5-16H2,1-4H3;8-9H,1-7H2,(H,10,11,12)/q+1;/p-1.
What are the key properties of 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium?
2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium has a molecular weight of 448.76 g/mol, XLogP of 5.46, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)ethanesulfonate;tetrabutylazanium is sourced from PubChem (CID 14275517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).