4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite

C39H79N3O5S — CID 158670274

IUPAC4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1.O=N[O-]
InChIInChI=1S/2C16H36N.C7H8O3S.HNO2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h2*5-16H2,1-4H3;2-5H,1H3,(H,8,9,10);(H,2,3)/q2*+1;;/p-2
InChIKeyIDWCXMACWQSRGL-UHFFFAOYSA-L
MW702.14 g/mol
LogP11.16
Rot. Bonds25

About 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite

4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite (PubChem CID 158670274) has the molecular formula C39H79N3O5S and a molecular weight of 702.14 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite.

Molecular Properties

Compound Name4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
PubChem CID158670274
Molecular FormulaC39H79N3O5S
Molecular Weight702.14 g/mol
Exact Mass701.57
IUPAC Name4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1.O=N[O-]
InChIInChI=1S/2C16H36N.C7H8O3S.HNO2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h2*5-16H2,1-4H3;2-5H,1H3,(H,8,9,10);(H,2,3)/q2*+1;;/p-2
InChIKeyIDWCXMACWQSRGL-UHFFFAOYSA-L
XLogP11.16
TPSA109.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.14
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
CID 140766321
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite?
The IUPAC name of 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite (CID 158670274) is 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite.
What is the SMILES notation for 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite?
The canonical SMILES for 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1.O=N[O-].
What is the InChIKey of 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite?
The InChIKey is IDWCXMACWQSRGL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.C7H8O3S.HNO2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h2*5-16H2,1-4H3;2-5H,1H3,(H,8,9,10);(H,2,3)/q2*+1;;/p-2.
What are the key properties of 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite?
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite has a molecular weight of 702.14 g/mol, XLogP of 11.16, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite is sourced from PubChem (CID 158670274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).