lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine

C42H79LiN4O8S2 — CID 158588954

IUPAClithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine
SMILESCC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1(O)CN1CCOCC1)C2(C)C.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.[CH2-]N1CCOCC1.[Li+]
InChIInChI=1S/C21H40N2O4S.C16H29NO3S.C5H10NO.Li/c1-16(2)23(17(3)4)28(25,26)15-20-8-7-18(19(20,5)6)13-21(20,24)14-22-9-11-27-12-10-22;1-11(2)17(12(3)4)21(19,20)10-16-8-7-13(9-14(16)18)15(16,5)6;1-6-2-4-7-5-3-6;/h16-18,24H,7-15H2,1-6H3;11-13H,7-10H2,1-6H3;1-5H2;/q;;-1;+1
InChIKeyJFIAPLGKZPDQGY-UHFFFAOYSA-N
MW839.19 g/mol
LogP2.27
Rot. Bonds12

About lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine

lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine (PubChem CID 158588954) has the molecular formula C42H79LiN4O8S2 and a molecular weight of 839.19 g/mol. Its IUPAC name is lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine.

Molecular Properties

Compound Namelithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine
PubChem CID158588954
Molecular FormulaC42H79LiN4O8S2
Molecular Weight839.19 g/mol
Exact Mass838.55
IUPAC Namelithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine
SMILESCC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1(O)CN1CCOCC1)C2(C)C.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.[CH2-]N1CCOCC1.[Li+]
InChIInChI=1S/C21H40N2O4S.C16H29NO3S.C5H10NO.Li/c1-16(2)23(17(3)4)28(25,26)15-20-8-7-18(19(20,5)6)13-21(20,24)14-22-9-11-27-12-10-22;1-11(2)17(12(3)4)21(19,20)10-16-8-7-13(9-14(16)18)15(16,5)6;1-6-2-4-7-5-3-6;/h16-18,24H,7-15H2,1-6H3;11-13H,7-10H2,1-6H3;1-5H2;/q;;-1;+1
InChIKeyJFIAPLGKZPDQGY-UHFFFAOYSA-N
XLogP2.27
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine with MolForge

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Related Compounds

1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide
CID 157151062
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508760
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-N-methylmethanesulfonamide
CID 6553571
7,7-dimethyl-1-(2-morpholin-4-ylethyl)bicyclo[2.2.1]heptan-2-one;(NZ)-N-[7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 172936189
N,N-di(propan-2-yl)-1-[(4R)-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 10271567
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-ethylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55509000
(1R,4S)-1-[[(2R)-2-[(1R)-1-aminoethyl]morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100910376
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570

Frequently Asked Questions

What is the IUPAC name of lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine?
The IUPAC name of lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine (CID 158588954) is lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine.
What is the SMILES notation for lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine?
The canonical SMILES for lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine is CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1(O)CN1CCOCC1)C2(C)C.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.[CH2-]N1CCOCC1.[Li+].
What is the InChIKey of lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine?
The InChIKey is JFIAPLGKZPDQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O4S.C16H29NO3S.C5H10NO.Li/c1-16(2)23(17(3)4)28(25,26)15-20-8-7-18(19(20,5)6)13-21(20,24)14-22-9-11-27-12-10-22;1-11(2)17(12(3)4)21(19,20)10-16-8-7-13(9-14(16)18)15(16,5)6;1-6-2-4-7-5-3-6;/h16-18,24H,7-15H2,1-6H3;11-13H,7-10H2,1-6H3;1-5H2;/q;;-1;+1.
What are the key properties of lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine?
lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine has a molecular weight of 839.19 g/mol, XLogP of 2.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine is sourced from PubChem (CID 158588954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).