azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

C27H33N5O4S — CID 51055727

IUPACazanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.[NH4+]
InChIInChI=1S/C27H30N4O4S.H3N/c1-18-25(27(32)31(28-18)23-14-16-24(17-15-23)36(33,34)35)26(19-6-10-21(11-7-19)29(2)3)20-8-12-22(13-9-20)30(4)5;/h6-17,25-26H,1-5H3,(H,33,34,35);1H3
InChIKeyVXJHWXQMKBQUJX-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.27
Rot. Bonds7

About azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 51055727) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Nameazanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
PubChem CID51055727
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Nameazanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.[NH4+]
InChIInChI=1S/C27H30N4O4S.H3N/c1-18-25(27(32)31(28-18)23-14-16-24(17-15-23)36(33,34)35)26(19-6-10-21(11-7-19)29(2)3)20-8-12-22(13-9-20)30(4)5;/h6-17,25-26H,1-5H3,(H,33,34,35);1H3
InChIKeyVXJHWXQMKBQUJX-UHFFFAOYSA-N
XLogP4.27
TPSA132.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', '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 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The IUPAC name of azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (CID 51055727) is azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.[NH4+].
What is the InChIKey of azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The InChIKey is VXJHWXQMKBQUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S.H3N/c1-18-25(27(32)31(28-18)23-14-16-24(17-15-23)36(33,34)35)26(19-6-10-21(11-7-19)29(2)3)20-8-12-22(13-9-20)30(4)5;/h6-17,25-26H,1-5H3,(H,33,34,35);1H3.
What are the key properties of azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 523.66 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 51055727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).