aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane

C22H29AlN2O4S2 — CID 11027187

IUPACaluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane
SMILESO=S(=O)([N-][C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1ccccc1)c1ccccc1.[Al+3].[CH2-]C(C)C
InChIInChI=1S/C18H20N2O4S2.C4H9.Al/c21-25(22,15-9-3-1-4-10-15)19-17-13-7-8-14-18(17)20-26(23,24)16-11-5-2-6-12-16;1-4(2)3;/h1-6,9-12,17-18H,7-8,13-14H2;4H,1H2,2-3H3;/q-2;-1;+3/t17-,18-;;/m1../s1
InChIKeyNMZHYZHFDOQSFY-RKDOVGOJSA-N
MW476.60 g/mol
LogP4.92
Rot. Bonds6

About aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane

aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane (PubChem CID 11027187) has the molecular formula C22H29AlN2O4S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane.

Molecular Properties

Compound Namealuminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane
PubChem CID11027187
Molecular FormulaC22H29AlN2O4S2
Molecular Weight476.60 g/mol
Exact Mass476.14
IUPAC Namealuminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane
SMILESO=S(=O)([N-][C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1ccccc1)c1ccccc1.[Al+3].[CH2-]C(C)C
InChIInChI=1S/C18H20N2O4S2.C4H9.Al/c21-25(22,15-9-3-1-4-10-15)19-17-13-7-8-14-18(17)20-26(23,24)16-11-5-2-6-12-16;1-4(2)3;/h1-6,9-12,17-18H,7-8,13-14H2;4H,1H2,2-3H3;/q-2;-1;+3/t17-,18-;;/m1../s1
InChIKeyNMZHYZHFDOQSFY-RKDOVGOJSA-N
XLogP4.92
TPSA96.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane?
The IUPAC name of aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane (CID 11027187) is aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane.
What is the SMILES notation for aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane?
The canonical SMILES for aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane is O=S(=O)([N-][C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1ccccc1)c1ccccc1.[Al+3].[CH2-]C(C)C.
What is the InChIKey of aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane?
The InChIKey is NMZHYZHFDOQSFY-RKDOVGOJSA-N. The full InChI is InChI=1S/C18H20N2O4S2.C4H9.Al/c21-25(22,15-9-3-1-4-10-15)19-17-13-7-8-14-18(17)20-26(23,24)16-11-5-2-6-12-16;1-4(2)3;/h1-6,9-12,17-18H,7-8,13-14H2;4H,1H2,2-3H3;/q-2;-1;+3/t17-,18-;;/m1../s1.
What are the key properties of aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane?
aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane has a molecular weight of 476.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;benzenesulfonyl-[(1R,2R)-2-(benzenesulfonylazanidyl)cyclohexyl]azanide;2-methanidylpropane is sourced from PubChem (CID 11027187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).