lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide

C53H96I4LiN6NaO11Sn — CID 160817333

IUPAClithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide
SMILESC.C.CC(=O)N[C@@]1(C)CCC1=CI.CC(=O)N[C@@]1(C)CCC1=C[123I].CC(=O)N[C@@]1(C)CCC1=C[Sn](C)(C)C.CC(=O)N[C@@]1(C)CCC1=O.CC(=O)N[C@@]1(C)CCC1O.N[C@@]1(C(=O)O)CCC1=C[123I].OO.[123I-].[CH2-]CCC.[Li+].[Na+]
InChIInChI=1S/2C8H12INO.C8H12NO.C7H13NO2.C7H11NO2.C6H8INO2.C4H9.2CH4.3CH3.HI.Li.Na.H2O2.Sn/c2*1-6(11)10-8(2)4-3-7(8)5-9;1-6-4-5-8(6,3)9-7(2)10;2*1-5(9)8-7(2)4-3-6(7)10;7-3-4-1-2-6(4,8)5(9)10;1-3-4-2;;;;;;;;;1-2;/h2*5H,3-4H2,1-2H3,(H,10,11);1H,4-5H2,2-3H3,(H,9,10);6,10H,3-4H2,1-2H3,(H,8,9);3-4H2,1-2H3,(H,8,9);3H,1-2,8H2,(H,9,10);1,3-4H2,2H3;2*1H4;3*1H3;1H;;;1-2H;/q;;;;;;-1;;;;;;;2*+1;;/p-1/t3*8-;6?,7-;7-;6-;;;;;;;;;;;/m000000.........../s1/i9-4;;;;;7-4;;;;;;;1-4;;;;
InChIKeyWSSMFSPKPWLDJH-QAXKSQRISA-M
MW1637.64 g/mol
LogP1.55
Rot. Bonds8

About lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide

lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide (PubChem CID 160817333) has the molecular formula C53H96I4LiN6NaO11Sn and a molecular weight of 1637.64 g/mol. Its IUPAC name is lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide.

Molecular Properties

Compound Namelithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide
PubChem CID160817333
Molecular FormulaC53H96I4LiN6NaO11Sn
Molecular Weight1637.64 g/mol
Exact Mass1638.24
IUPAC Namelithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide
SMILESC.C.CC(=O)N[C@@]1(C)CCC1=CI.CC(=O)N[C@@]1(C)CCC1=C[123I].CC(=O)N[C@@]1(C)CCC1=C[Sn](C)(C)C.CC(=O)N[C@@]1(C)CCC1=O.CC(=O)N[C@@]1(C)CCC1O.N[C@@]1(C(=O)O)CCC1=C[123I].OO.[123I-].[CH2-]CCC.[Li+].[Na+]
InChIInChI=1S/2C8H12INO.C8H12NO.C7H13NO2.C7H11NO2.C6H8INO2.C4H9.2CH4.3CH3.HI.Li.Na.H2O2.Sn/c2*1-6(11)10-8(2)4-3-7(8)5-9;1-6-4-5-8(6,3)9-7(2)10;2*1-5(9)8-7(2)4-3-6(7)10;7-3-4-1-2-6(4,8)5(9)10;1-3-4-2;;;;;;;;;1-2;/h2*5H,3-4H2,1-2H3,(H,10,11);1H,4-5H2,2-3H3,(H,9,10);6,10H,3-4H2,1-2H3,(H,8,9);3-4H2,1-2H3,(H,8,9);3H,1-2,8H2,(H,9,10);1,3-4H2,2H3;2*1H4;3*1H3;1H;;;1-2H;/q;;;;;;-1;;;;;;;2*+1;;/p-1/t3*8-;6?,7-;7-;6-;;;;;;;;;;;/m000000.........../s1/i9-4;;;;;7-4;;;;;;;1-4;;;;
InChIKeyWSSMFSPKPWLDJH-QAXKSQRISA-M
XLogP1.55
TPSA286.58 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.64
LogP ≤ 51.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide with MolForge

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Related Compounds

N-[(1S,2E)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide
CID 58853085
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
N-[(1R,4R)-3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]propanamide
CID 101125518
N-[(1S,4S)-3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetamide
CID 100974416
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
sodium;butane;hydroxyurea
CID 175362296
(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one
CID 100934720
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515
N-(1-ethylcyclopropyl)acetamide
CID 67691252

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide?
The IUPAC name of lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide (CID 160817333) is lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide.
What is the SMILES notation for lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide?
The canonical SMILES for lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide is C.C.CC(=O)N[C@@]1(C)CCC1=CI.CC(=O)N[C@@]1(C)CCC1=C[123I].CC(=O)N[C@@]1(C)CCC1=C[Sn](C)(C)C.CC(=O)N[C@@]1(C)CCC1=O.CC(=O)N[C@@]1(C)CCC1O.N[C@@]1(C(=O)O)CCC1=C[123I].OO.[123I-].[CH2-]CCC.[Li+].[Na+].
What is the InChIKey of lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide?
The InChIKey is WSSMFSPKPWLDJH-QAXKSQRISA-M. The full InChI is InChI=1S/2C8H12INO.C8H12NO.C7H13NO2.C7H11NO2.C6H8INO2.C4H9.2CH4.3CH3.HI.Li.Na.H2O2.Sn/c2*1-6(11)10-8(2)4-3-7(8)5-9;1-6-4-5-8(6,3)9-7(2)10;2*1-5(9)8-7(2)4-3-6(7)10;7-3-4-1-2-6(4,8)5(9)10;1-3-4-2;;;;;;;;;1-2;/h2*5H,3-4H2,1-2H3,(H,10,11);1H,4-5H2,2-3H3,(H,9,10);6,10H,3-4H2,1-2H3,(H,8,9);3-4H2,1-2H3,(H,8,9);3H,1-2,8H2,(H,9,10);1,3-4H2,2H3;2*1H4;3*1H3;1H;;;1-2H;/q;;;;;;-1;;;;;;;2*+1;;/p-1/t3*8-;6?,7-;7-;6-;;;;;;;;;;;/m000000.........../s1/i9-4;;;;;7-4;;;;;;;1-4;;;;.
What are the key properties of lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide?
lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide has a molecular weight of 1637.64 g/mol, XLogP of 1.55, 8 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;(1S)-1-amino-2-((123I)iodomethylidene)cyclobutane-1-carboxylic acid;butane;hydrogen peroxide;N-[(1S)-2-hydroxy-1-methylcyclobutyl]acetamide;iodine-123(1-);N-[(1S)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide;N-[(1S)-2-((123I)iodomethylidene)-1-methylcyclobutyl]acetamide;methane;N-[(1S)-1-methyl-2-oxocyclobutyl]acetamide;N-[(1S)-1-methyl-2-(trimethylstannylmethylidene)cyclobutyl]acetamide is sourced from PubChem (CID 160817333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).