3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate

C24H26N4O3S — CID 24771126

IUPAC3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate
SMILES[H]/N=C(\[O-])CC[N+](CC)(CC)c1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C24H26N4O3S/c1-3-28(4-2,16-15-24(25)29)22-13-8-12-21-20(22)17-26-27(21)32(30,31)23-14-7-10-18-9-5-6-11-19(18)23/h5-14,17H,3-4,15-16H2,1-2H3,(H-,25,29)
InChIKeyULQPDLIPHFWADG-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.50
Rot. Bonds8

About 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate

3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate (PubChem CID 24771126) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate.

Molecular Properties

Compound Name3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate
PubChem CID24771126
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate
SMILES[H]/N=C(\[O-])CC[N+](CC)(CC)c1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C24H26N4O3S/c1-3-28(4-2,16-15-24(25)29)22-13-8-12-21-20(22)17-26-27(21)32(30,31)23-14-7-10-18-9-5-6-11-19(18)23/h5-14,17H,3-4,15-16H2,1-2H3,(H-,25,29)
InChIKeyULQPDLIPHFWADG-UHFFFAOYSA-N
XLogP3.50
TPSA98.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate?
The IUPAC name of 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate (CID 24771126) is 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate.
What is the SMILES notation for 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate?
The canonical SMILES for 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate is [H]/N=C(\[O-])CC[N+](CC)(CC)c1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate?
The InChIKey is ULQPDLIPHFWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-28(4-2,16-15-24(25)29)22-13-8-12-21-20(22)17-26-27(21)32(30,31)23-14-7-10-18-9-5-6-11-19(18)23/h5-14,17H,3-4,15-16H2,1-2H3,(H-,25,29).
What are the key properties of 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate?
3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate has a molecular weight of 450.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl-(1-naphthalen-1-ylsulfonylindazol-4-yl)azaniumyl]propanimidate is sourced from PubChem (CID 24771126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).