lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen

C41H72AlLiN4O6S2 — CID 161456647

IUPAClithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CC(C)=O)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CCO)c1.[AlH3].[H-].[H][H].[H][H].[Li+]
InChIInChI=1S/C21H32N2O3S.C20H32N2O3S.Al.Li.2H2.4H/c1-4-5-6-7-11-23-13-19-20(14-23)21(19,3)17-9-8-10-18(12-17)22-27(25,26)15-16(2)24;1-3-4-5-6-10-22-14-18-19(15-22)20(18,2)16-8-7-9-17(13-16)21-26(24,25)12-11-23;;;;;;;;/h8-10,12,19-20,22H,4-7,11,13-15H2,1-3H3;7-9,13,18-19,21,23H,3-6,10-12,14-15H2,1-2H3;;;2*1H;;;;/q;;;+1;;;;;;-1
InChIKeyISMWFWURKFCNFJ-UHFFFAOYSA-N
MW815.11 g/mol
LogP2.66
Rot. Bonds20

About lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen

lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen (PubChem CID 161456647) has the molecular formula C41H72AlLiN4O6S2 and a molecular weight of 815.11 g/mol. Its IUPAC name is lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen.

Molecular Properties

Compound Namelithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen
PubChem CID161456647
Molecular FormulaC41H72AlLiN4O6S2
Molecular Weight815.11 g/mol
Exact Mass814.49
IUPAC Namelithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CC(C)=O)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CCO)c1.[AlH3].[H-].[H][H].[H][H].[Li+]
InChIInChI=1S/C21H32N2O3S.C20H32N2O3S.Al.Li.2H2.4H/c1-4-5-6-7-11-23-13-19-20(14-23)21(19,3)17-9-8-10-18(12-17)22-27(25,26)15-16(2)24;1-3-4-5-6-10-22-14-18-19(15-22)20(18,2)16-8-7-9-17(13-16)21-26(24,25)12-11-23;;;;;;;;/h8-10,12,19-20,22H,4-7,11,13-15H2,1-3H3;7-9,13,18-19,21,23H,3-6,10-12,14-15H2,1-2H3;;;2*1H;;;;/q;;;+1;;;;;;-1
InChIKeyISMWFWURKFCNFJ-UHFFFAOYSA-N
XLogP2.66
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500815.11
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen?
The IUPAC name of lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen (CID 161456647) is lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen.
What is the SMILES notation for lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen?
The canonical SMILES for lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen is CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CC(C)=O)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)CCO)c1.[AlH3].[H-].[H][H].[H][H].[Li+].
What is the InChIKey of lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen?
The InChIKey is ISMWFWURKFCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S.C20H32N2O3S.Al.Li.2H2.4H/c1-4-5-6-7-11-23-13-19-20(14-23)21(19,3)17-9-8-10-18(12-17)22-27(25,26)15-16(2)24;1-3-4-5-6-10-22-14-18-19(15-22)20(18,2)16-8-7-9-17(13-16)21-26(24,25)12-11-23;;;;;;;;/h8-10,12,19-20,22H,4-7,11,13-15H2,1-3H3;7-9,13,18-19,21,23H,3-6,10-12,14-15H2,1-2H3;;;2*1H;;;;/q;;;+1;;;;;;-1.
What are the key properties of lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen?
lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen has a molecular weight of 815.11 g/mol, XLogP of 2.66, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen is sourced from PubChem (CID 161456647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).