bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane

C98H169N11O21+6 — CID 160589246

IUPACbis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane
SMILESCCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CN.CO.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/2C18H30NO2.C17H28NO2.C15H24NO2.2C12H18NO2.4CH3NO2.CH5N.CH4O/c2*1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;2*1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;4*1-2(3)4;2*1-2/h2*8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;2*4-8H,9-10H2,1-3H3;4*1H3;2H2,1H3;2H,1H3/q6*+1;;;;;;
InChIKeyRCUFRCFVPNWJSE-UHFFFAOYSA-N
MW1837.49 g/mol
LogP15.85
Rot. Bonds44

About bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane

bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane (PubChem CID 160589246) has the molecular formula C98H169N11O21+6 and a molecular weight of 1837.49 g/mol. Its IUPAC name is bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane.

Molecular Properties

Compound Namebis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane
PubChem CID160589246
Molecular FormulaC98H169N11O21+6
Molecular Weight1837.49 g/mol
Exact Mass1836.25
IUPAC Namebis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane
SMILESCCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CN.CO.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/2C18H30NO2.C17H28NO2.C15H24NO2.2C12H18NO2.4CH3NO2.CH5N.CH4O/c2*1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;2*1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;4*1-2(3)4;2*1-2/h2*8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;2*4-8H,9-10H2,1-3H3;4*1H3;2H2,1H3;2H,1H3/q6*+1;;;;;;
InChIKeyRCUFRCFVPNWJSE-UHFFFAOYSA-N
XLogP15.85
TPSA376.61 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.49
LogP ≤ 515.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane with MolForge

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Related Compounds

bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane
CID 157448023
2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(naphthalene-2-carbonyloxy)ethyl]azanium
CID 167553483
2-(adamantane-1-carbonyloxy)ethyl-butyl-ethyl-propylazanium;2-(adamantane-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium
CID 159190252
bis(2-benzoyloxyethyl(trimethyl)azanium);butyl-[2-(dimethylcarbamoylsulfanyl)ethyl]-ethyl-propylazanium;butyl-ethyl-[2-(methylcarbamoylsulfanyl)ethyl]-propylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-ethyl-dipropylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-triethylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-trimethylazanium;ethane;ethyl-[2-(methylcarbamoylsulfanyl)ethyl]-dipropylazanium;triethyl-[2-(methylcarbamoylsulfanyl)ethyl]azanium;trimethyl-[2-(methylcarbamoylsulfanyl)ethyl]azanium
CID 160653469
butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium
CID 135134407
butyl-ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-propylazanium;butyl-ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-propylazanium;ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-dipropylazanium;ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium;trimethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium
CID 161261398
2-butanoyloxyethyl-butyl-ethyl-propylazanium;2-butanoyloxyethyl-ethyl-dipropylazanium;butyl-ethyl-(2-pentanoyloxyethyl)-propylazanium;ethyl-(2-pentanoyloxyethyl)-dipropylazanium;triethyl(2-pentanoyloxyethyl)azanium;trimethyl(2-pentanoyloxyethyl)azanium
CID 164959500
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
CID 172820816
CID 172820816
CID 162308343
CID 162308343
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane?
The IUPAC name of bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane (CID 160589246) is bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane.
What is the SMILES notation for bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane?
The canonical SMILES for bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane is CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CN.CO.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1.
What is the InChIKey of bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane?
The InChIKey is RCUFRCFVPNWJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30NO2.C17H28NO2.C15H24NO2.2C12H18NO2.4CH3NO2.CH5N.CH4O/c2*1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;2*1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;4*1-2(3)4;2*1-2/h2*8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;2*4-8H,9-10H2,1-3H3;4*1H3;2H2,1H3;2H,1H3/q6*+1;;;;;;.
What are the key properties of bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane?
bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane has a molecular weight of 1837.49 g/mol, XLogP of 15.85, 44 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane is sourced from PubChem (CID 160589246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).