ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride

C54H94Cl2O13P2S2 — CID 159167644

IUPACethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride
SMILESC.C#CC#CC#COCCC[S+](C)CCCC(=O)OC1C(CC)C2CCC1(C)C2(C)C.C=C.CCC1C2CCC(C)(C1OC=O)C2(C)C.C[S+](CCCOc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O.Cl.[Cl-].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H37O3S.C13H22O2.C12H20O8P2S.C2H4.CH4.2ClH.3H2/c1-7-9-10-11-17-28-18-13-20-30(6)19-12-14-23(27)29-24-21(8-2)22-15-16-26(24,5)25(22,3)4;1-5-9-10-6-7-13(4,12(10,2)3)11(9)15-8-14;1-23(9-5-8-20-11-6-3-2-4-7-11)10-12(13,21(14,15)16)22(17,18)19;1-2;;;;;;/h1,21-22,24H,8,12-16,18-20H2,2-6H3;8-11H,5-7H2,1-4H3;2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19);1-2H2;1H4;5*1H/q+1;;;;;;;;;/p-1
InChIKeyNPEMNACOUXTQKC-UHFFFAOYSA-M
MW1148.32 g/mol
LogP7.10
Rot. Bonds22

About ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride

ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride (PubChem CID 159167644) has the molecular formula C54H94Cl2O13P2S2 and a molecular weight of 1148.32 g/mol. Its IUPAC name is ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride.

Molecular Properties

Compound Nameethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride
PubChem CID159167644
Molecular FormulaC54H94Cl2O13P2S2
Molecular Weight1148.32 g/mol
Exact Mass1146.50
IUPAC Nameethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride
SMILESC.C#CC#CC#COCCC[S+](C)CCCC(=O)OC1C(CC)C2CCC1(C)C2(C)C.C=C.CCC1C2CCC(C)(C1OC=O)C2(C)C.C[S+](CCCOc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O.Cl.[Cl-].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H37O3S.C13H22O2.C12H20O8P2S.C2H4.CH4.2ClH.3H2/c1-7-9-10-11-17-28-18-13-20-30(6)19-12-14-23(27)29-24-21(8-2)22-15-16-26(24,5)25(22,3)4;1-5-9-10-6-7-13(4,12(10,2)3)11(9)15-8-14;1-23(9-5-8-20-11-6-3-2-4-7-11)10-12(13,21(14,15)16)22(17,18)19;1-2;;;;;;/h1,21-22,24H,8,12-16,18-20H2,2-6H3;8-11H,5-7H2,1-4H3;2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19);1-2H2;1H4;5*1H/q+1;;;;;;;;;/p-1
InChIKeyNPEMNACOUXTQKC-UHFFFAOYSA-M
XLogP7.10
TPSA209.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.32
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride with MolForge

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Related Compounds

hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate
CID 23730009
[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 23259832
[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate
CID 546314
[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11784267
[(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate
CID 162871361
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
1-[3-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 139006517
2,2-bis(2,2,6,6-tetramethyl-1-phenoxypiperidin-4-yl)decanedioate
CID 22598269
3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 144983382
4-[(4,4,6a,6b,8a,14b-hexamethyl-12-prop-1-en-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl)oxy]-4-oxobutanoic acid
CID 142132780
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxypropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 10415328
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride?
The IUPAC name of ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride (CID 159167644) is ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride.
What is the SMILES notation for ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride?
The canonical SMILES for ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride is C.C#CC#CC#COCCC[S+](C)CCCC(=O)OC1C(CC)C2CCC1(C)C2(C)C.C=C.CCC1C2CCC(C)(C1OC=O)C2(C)C.C[S+](CCCOc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O.Cl.[Cl-].[H][H].[H][H].[H][H].
What is the InChIKey of ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride?
The InChIKey is NPEMNACOUXTQKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H37O3S.C13H22O2.C12H20O8P2S.C2H4.CH4.2ClH.3H2/c1-7-9-10-11-17-28-18-13-20-30(6)19-12-14-23(27)29-24-21(8-2)22-15-16-26(24,5)25(22,3)4;1-5-9-10-6-7-13(4,12(10,2)3)11(9)15-8-14;1-23(9-5-8-20-11-6-3-2-4-7-11)10-12(13,21(14,15)16)22(17,18)19;1-2;;;;;;/h1,21-22,24H,8,12-16,18-20H2,2-6H3;8-11H,5-7H2,1-4H3;2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19);1-2H2;1H4;5*1H/q+1;;;;;;;;;/p-1.
What are the key properties of ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride?
ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride has a molecular weight of 1148.32 g/mol, XLogP of 7.10, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate;[4-[(3-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutyl]-(3-hexa-1,3,5-triynoxypropyl)-methylsulfanium;hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate;methane;molecular hydrogen;chloride;hydrochloride is sourced from PubChem (CID 159167644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).