sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride

C104H146Br2ClF4FeN10NaO10 — CID 163942598

IUPACsodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride
SMILESBrCCCCBr.CC(=O)O.CC(C)C(=O)CC1CCCCC1.CC(C)C(=O)Cl.CC(C)CCC1CCCCC1.NC1CCCCC1.[C-]#[N+]C1(c2ccc(F)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]C1(c2ccc(F)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]C1(c2ccc(F)cc2)CCCC1.[C-]#[N+]C1(c2ccc(N(CC(C)C)C3CCCCC3)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]Cc1ccc(F)cc1.[Fe].[H-].[Na+]
InChIInChI=1S/C22H31N3O2.2C12H11FN2O2.C12H12FN.C11H20O.C11H22.C8H6FN.C6H13N.C4H8Br2.C4H7ClO.C2H4O2.Fe.Na.H/c1-17(2)16-24(19-9-5-4-6-10-19)20-12-11-18(15-21(20)25(26)27)22(23-3)13-7-8-14-22;2*1-14-12(6-2-3-7-12)9-4-5-10(13)11(8-9)15(16)17;1-14-12(8-2-3-9-12)10-4-6-11(13)7-5-10;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-10-6-7-2-4-8(9)5-3-7;7-6-4-2-1-3-5-6;5-3-1-2-4-6;1-3(2)4(5)6;1-2(3)4;;;/h11-12,15,17,19H,4-10,13-14,16H2,1-2H3;2*4-5,8H,2-3,6-7H2;4-7H,2-3,8-9H2;9-10H,3-8H2,1-2H3;10-11H,3-9H2,1-2H3;2-5H,6H2;6H,1-5,7H2;1-4H2;3H,1-2H3;1H3,(H,3,4);;;/q;;;;;;;;;;;;+1;-1
InChIKeyRXMXJMSBLBSING-UHFFFAOYSA-N
MW2046.46 g/mol
LogP28.31
Rot. Bonds22

About sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride

sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride (PubChem CID 163942598) has the molecular formula C104H146Br2ClF4FeN10NaO10 and a molecular weight of 2046.46 g/mol. Its IUPAC name is sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride.

Molecular Properties

Compound Namesodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride
PubChem CID163942598
Molecular FormulaC104H146Br2ClF4FeN10NaO10
Molecular Weight2046.46 g/mol
Exact Mass2042.85
IUPAC Namesodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride
SMILESBrCCCCBr.CC(=O)O.CC(C)C(=O)CC1CCCCC1.CC(C)C(=O)Cl.CC(C)CCC1CCCCC1.NC1CCCCC1.[C-]#[N+]C1(c2ccc(F)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]C1(c2ccc(F)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]C1(c2ccc(F)cc2)CCCC1.[C-]#[N+]C1(c2ccc(N(CC(C)C)C3CCCCC3)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]Cc1ccc(F)cc1.[Fe].[H-].[Na+]
InChIInChI=1S/C22H31N3O2.2C12H11FN2O2.C12H12FN.C11H20O.C11H22.C8H6FN.C6H13N.C4H8Br2.C4H7ClO.C2H4O2.Fe.Na.H/c1-17(2)16-24(19-9-5-4-6-10-19)20-12-11-18(15-21(20)25(26)27)22(23-3)13-7-8-14-22;2*1-14-12(6-2-3-7-12)9-4-5-10(13)11(8-9)15(16)17;1-14-12(8-2-3-9-12)10-4-6-11(13)7-5-10;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-10-6-7-2-4-8(9)5-3-7;7-6-4-2-1-3-5-6;5-3-1-2-4-6;1-3(2)4(5)6;1-2(3)4;;;/h11-12,15,17,19H,4-10,13-14,16H2,1-2H3;2*4-5,8H,2-3,6-7H2;4-7H,2-3,8-9H2;9-10H,3-8H2,1-2H3;10-11H,3-9H2,1-2H3;2-5H,6H2;6H,1-5,7H2;1-4H2;3H,1-2H3;1H3,(H,3,4);;;/q;;;;;;;;;;;;+1;-1
InChIKeyRXMXJMSBLBSING-UHFFFAOYSA-N
XLogP28.31
TPSA251.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002046.46
LogP ≤ 528.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride with MolForge

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Related Compounds

potassium;1-bromo-2-chloroethane;ethyl acetate;1-fluoro-4-(1-isocyanocyclopropyl)benzene;1-fluoro-4-(isocyanomethyl)benzene;1-(4-fluorophenyl)cyclopropane-1-carboxamide;1-(4-fluorophenyl)cyclopropane-1-carboxylic acid;methyl 1-(4-fluoro-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate;methyl 1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]cyclopropane-1-carboxylate;N-(2-methylpropyl)oxan-4-amine;oxido nitrite;sulfuric acid
CID 162157853
N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
CID 145280080
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171635
1-fluoro-4-(isocyanomethyl)-2-nitrobenzene
CID 149135058
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid
CID 161456900

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride?
The IUPAC name of sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride (CID 163942598) is sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride.
What is the SMILES notation for sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride?
The canonical SMILES for sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride is BrCCCCBr.CC(=O)O.CC(C)C(=O)CC1CCCCC1.CC(C)C(=O)Cl.CC(C)CCC1CCCCC1.NC1CCCCC1.[C-]#[N+]C1(c2ccc(F)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]C1(c2ccc(F)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]C1(c2ccc(F)cc2)CCCC1.[C-]#[N+]C1(c2ccc(N(CC(C)C)C3CCCCC3)c([N+](=O)[O-])c2)CCCC1.[C-]#[N+]Cc1ccc(F)cc1.[Fe].[H-].[Na+].
What is the InChIKey of sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride?
The InChIKey is RXMXJMSBLBSING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.2C12H11FN2O2.C12H12FN.C11H20O.C11H22.C8H6FN.C6H13N.C4H8Br2.C4H7ClO.C2H4O2.Fe.Na.H/c1-17(2)16-24(19-9-5-4-6-10-19)20-12-11-18(15-21(20)25(26)27)22(23-3)13-7-8-14-22;2*1-14-12(6-2-3-7-12)9-4-5-10(13)11(8-9)15(16)17;1-14-12(8-2-3-9-12)10-4-6-11(13)7-5-10;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-10-6-7-2-4-8(9)5-3-7;7-6-4-2-1-3-5-6;5-3-1-2-4-6;1-3(2)4(5)6;1-2(3)4;;;/h11-12,15,17,19H,4-10,13-14,16H2,1-2H3;2*4-5,8H,2-3,6-7H2;4-7H,2-3,8-9H2;9-10H,3-8H2,1-2H3;10-11H,3-9H2,1-2H3;2-5H,6H2;6H,1-5,7H2;1-4H2;3H,1-2H3;1H3,(H,3,4);;;/q;;;;;;;;;;;;+1;-1.
What are the key properties of sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride?
sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride has a molecular weight of 2046.46 g/mol, XLogP of 28.31, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;cyclohexanamine;N-cyclohexyl-4-(1-isocyanocyclopentyl)-N-(2-methylpropyl)-2-nitroaniline;1-cyclohexyl-3-methylbutan-2-one;1,4-dibromobutane;1-fluoro-4-(1-isocyanocyclopentyl)benzene;bis(1-fluoro-4-(1-isocyanocyclopentyl)-2-nitrobenzene);1-fluoro-4-(isocyanomethyl)benzene;hydride;iron;3-methylbutylcyclohexane;2-methylpropanoyl chloride is sourced from PubChem (CID 163942598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).