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

C114H201BrN13O18+7 — CID 157448023

IUPACbis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane
SMILESCBr.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.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CN.CN.CN.CN.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.C17H28NO2.2C15H24NO2.2C12H18NO2.CH3Br.2CH3NO2.4CH5N/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;2*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;1-2;2*1-2(3)4;4*1-2/h2*8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;2*7-11H,4-6,12-13H2,1-3H3;2*4-8H,9-10H2,1-3H3;1H3;2*1H3;4*2H2,1H3/q7*+1;;;;;;;
InChIKeyBSLMWMMNTQWZKK-UHFFFAOYSA-N
MW2121.84 g/mol
LogP18.92
Rot. Bonds51

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

bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane (PubChem CID 157448023) has the molecular formula C114H201BrN13O18+7 and a molecular weight of 2121.84 g/mol. Its IUPAC name is bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane.

Molecular Properties

Compound Namebis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane
PubChem CID157448023
Molecular FormulaC114H201BrN13O18+7
Molecular Weight2121.84 g/mol
Exact Mass2119.44
IUPAC Namebis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane
SMILESCBr.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.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CN.CN.CN.CN.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.C17H28NO2.2C15H24NO2.2C12H18NO2.CH3Br.2CH3NO2.4CH5N/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;2*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;1-2;2*1-2(3)4;4*1-2/h2*8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;2*7-11H,4-6,12-13H2,1-3H3;2*4-8H,9-10H2,1-3H3;1H3;2*1H3;4*2H2,1H3/q7*+1;;;;;;;
InChIKeyBSLMWMMNTQWZKK-UHFFFAOYSA-N
XLogP18.92
TPSA374.46 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds51
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002121.84
LogP ≤ 518.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane?
The IUPAC name of 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) is bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane.
What is the SMILES notation for bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane?
The canonical SMILES for bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane is CBr.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.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CN.CN.CN.CN.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;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane?
The InChIKey is BSLMWMMNTQWZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30NO2.C17H28NO2.2C15H24NO2.2C12H18NO2.CH3Br.2CH3NO2.4CH5N/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;2*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;1-2;2*1-2(3)4;4*1-2/h2*8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;2*7-11H,4-6,12-13H2,1-3H3;2*4-8H,9-10H2,1-3H3;1H3;2*1H3;4*2H2,1H3/q7*+1;;;;;;;.
What are the key properties of bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane?
bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane has a molecular weight of 2121.84 g/mol, XLogP of 18.92, 51 rotatable bonds, 4 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;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane is sourced from PubChem (CID 157448023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).