(3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium

C22H23N4O3S+ — CID 24771240

IUPAC(3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium
SMILESC[N+](C)(CCC(N)=O)c1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C22H22N4O3S/c1-26(2,13-12-22(23)27)18-11-10-17-15-24-25(20(17)14-18)30(28,29)21-9-5-7-16-6-3-4-8-19(16)21/h3-11,14-15H,12-13H2,1-2H3,(H-,23,27)/p+1
InChIKeyWAYSRSNSMRHYHF-UHFFFAOYSA-O
MW423.52 g/mol
LogP2.87
Rot. Bonds6

About (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium

(3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium (PubChem CID 24771240) has the molecular formula C22H23N4O3S+ and a molecular weight of 423.52 g/mol. Its IUPAC name is (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium.

Molecular Properties

Compound Name(3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium
PubChem CID24771240
Molecular FormulaC22H23N4O3S+
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name(3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium
SMILESC[N+](C)(CCC(N)=O)c1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C22H22N4O3S/c1-26(2,13-12-22(23)27)18-11-10-17-15-24-25(20(17)14-18)30(28,29)21-9-5-7-16-6-3-4-8-19(16)21/h3-11,14-15H,12-13H2,1-2H3,(H-,23,27)/p+1
InChIKeyWAYSRSNSMRHYHF-UHFFFAOYSA-O
XLogP2.87
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium?
The IUPAC name of (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium (CID 24771240) is (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium.
What is the SMILES notation for (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium?
The canonical SMILES for (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium is C[N+](C)(CCC(N)=O)c1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1.
What is the InChIKey of (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium?
The InChIKey is WAYSRSNSMRHYHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N4O3S/c1-26(2,13-12-22(23)27)18-11-10-17-15-24-25(20(17)14-18)30(28,29)21-9-5-7-16-6-3-4-8-19(16)21/h3-11,14-15H,12-13H2,1-2H3,(H-,23,27)/p+1.
What are the key properties of (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium?
(3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium has a molecular weight of 423.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl)-dimethyl-(1-naphthalen-1-ylsulfonylindazol-6-yl)azanium is sourced from PubChem (CID 24771240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).