azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate

C24H49NO7S — CID 19738654

IUPACazanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C24H46O7S.H3N/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);1H3
InChIKeyPEWNRQODUMGNCG-UHFFFAOYSA-N
MW495.72 g/mol
LogP5.75
Rot. Bonds20

About azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate

azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 19738654) has the molecular formula C24H49NO7S and a molecular weight of 495.72 g/mol. Its IUPAC name is azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Nameazanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID19738654
Molecular FormulaC24H49NO7S
Molecular Weight495.72 g/mol
Exact Mass495.32
IUPAC Nameazanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C24H46O7S.H3N/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);1H3
InChIKeyPEWNRQODUMGNCG-UHFFFAOYSA-N
XLogP5.75
TPSA146.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.72
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate (CID 19738654) is azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate is CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is PEWNRQODUMGNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7S.H3N/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);1H3.
What are the key properties of azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate?
azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 495.72 g/mol, XLogP of 5.75, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 19738654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).