magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride

C99H106Br2Cl3FMgN10O7S — CID 161011551

IUPACmagnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride
SMILESBrc1cccc2ccccc12.CC(C)(C)OC(=O)Nc1ccc(C2CC2)c2ccccc12.Cl.Cl.Cl.NN=C(N)N.Nc1ccc(C2CC2)c2ccccc12.Nc1ccc(C2CC2)c2ccccc12.O=[N+]([O-])O.O=[N+]([O-])c1ccc(C2CC2)c2ccccc12.S=C=Nc1ccc(C2CC2)c2ccccc12.[2H]CF.[Br-].[CH-]1CC1.[Mg+2].c1ccc2c(C3CC3)cccc2c1
InChIInChI=1S/C18H21NO2.C14H11NS.C13H11NO2.2C13H13N.C13H12.C10H7Br.C3H5.CH3F.CH6N4.BrH.3ClH.Mg.HNO3/c1-18(2,3)21-17(20)19-16-11-10-13(12-8-9-12)14-6-4-5-7-15(14)16;16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;15-14(16)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;2*14-13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-3-1;1-2;2-1(3)5-4;;;;;;2-1(3)4/h4-7,10-12H,8-9H2,1-3H3,(H,19,20);1-4,7-8,10H,5-6H2;1-4,7-9H,5-6H2;2*1-4,7-9H,5-6,14H2;1-7,11H,8-9H2;1-7H;1H,2-3H2;1H3;4H2,(H4,2,3,5);4*1H;;(H,2,3,4)/q;;;;;;;-1;;;;;;;+2;/p-1/i;;;;;;;;1D;;;;;;;
InChIKeyHMKCTNKGLDCIIC-GCBAUEBJSA-M
MW1890.54 g/mol
LogP24.30
Rot. Bonds9

About magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride

magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride (PubChem CID 161011551) has the molecular formula C99H106Br2Cl3FMgN10O7S and a molecular weight of 1890.54 g/mol. Its IUPAC name is magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride.

Molecular Properties

Compound Namemagnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride
PubChem CID161011551
Molecular FormulaC99H106Br2Cl3FMgN10O7S
Molecular Weight1890.54 g/mol
Exact Mass1885.53
IUPAC Namemagnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride
SMILESBrc1cccc2ccccc12.CC(C)(C)OC(=O)Nc1ccc(C2CC2)c2ccccc12.Cl.Cl.Cl.NN=C(N)N.Nc1ccc(C2CC2)c2ccccc12.Nc1ccc(C2CC2)c2ccccc12.O=[N+]([O-])O.O=[N+]([O-])c1ccc(C2CC2)c2ccccc12.S=C=Nc1ccc(C2CC2)c2ccccc12.[2H]CF.[Br-].[CH-]1CC1.[Mg+2].c1ccc2c(C3CC3)cccc2c1
InChIInChI=1S/C18H21NO2.C14H11NS.C13H11NO2.2C13H13N.C13H12.C10H7Br.C3H5.CH3F.CH6N4.BrH.3ClH.Mg.HNO3/c1-18(2,3)21-17(20)19-16-11-10-13(12-8-9-12)14-6-4-5-7-15(14)16;16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;15-14(16)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;2*14-13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-3-1;1-2;2-1(3)5-4;;;;;;2-1(3)4/h4-7,10-12H,8-9H2,1-3H3,(H,19,20);1-4,7-8,10H,5-6H2;1-4,7-9H,5-6H2;2*1-4,7-9H,5-6,14H2;1-7,11H,8-9H2;1-7H;1H,2-3H2;1H3;4H2,(H4,2,3,5);4*1H;;(H,2,3,4)/q;;;;;;;-1;;;;;;;+2;/p-1/i;;;;;;;;1D;;;;;;;
InChIKeyHMKCTNKGLDCIIC-GCBAUEBJSA-M
XLogP24.30
TPSA299.66 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001890.54
LogP ≤ 524.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride?
The IUPAC name of magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride (CID 161011551) is magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride.
What is the SMILES notation for magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride?
The canonical SMILES for magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride is Brc1cccc2ccccc12.CC(C)(C)OC(=O)Nc1ccc(C2CC2)c2ccccc12.Cl.Cl.Cl.NN=C(N)N.Nc1ccc(C2CC2)c2ccccc12.Nc1ccc(C2CC2)c2ccccc12.O=[N+]([O-])O.O=[N+]([O-])c1ccc(C2CC2)c2ccccc12.S=C=Nc1ccc(C2CC2)c2ccccc12.[2H]CF.[Br-].[CH-]1CC1.[Mg+2].c1ccc2c(C3CC3)cccc2c1.
What is the InChIKey of magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride?
The InChIKey is HMKCTNKGLDCIIC-GCBAUEBJSA-M. The full InChI is InChI=1S/C18H21NO2.C14H11NS.C13H11NO2.2C13H13N.C13H12.C10H7Br.C3H5.CH3F.CH6N4.BrH.3ClH.Mg.HNO3/c1-18(2,3)21-17(20)19-16-11-10-13(12-8-9-12)14-6-4-5-7-15(14)16;16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;15-14(16)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;2*14-13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-3-1;1-2;2-1(3)5-4;;;;;;2-1(3)4/h4-7,10-12H,8-9H2,1-3H3,(H,19,20);1-4,7-8,10H,5-6H2;1-4,7-9H,5-6H2;2*1-4,7-9H,5-6,14H2;1-7,11H,8-9H2;1-7H;1H,2-3H2;1H3;4H2,(H4,2,3,5);4*1H;;(H,2,3,4)/q;;;;;;;-1;;;;;;;+2;/p-1/i;;;;;;;;1D;;;;;;;.
What are the key properties of magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride?
magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride has a molecular weight of 1890.54 g/mol, XLogP of 24.30, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-aminoguanidine;1-bromonaphthalene;tert-butyl N-(4-cyclopropylnaphthalen-1-yl)carbamate;cyclopropane;1-cyclopropyl-4-isothiocyanatonaphthalene;bis(4-cyclopropylnaphthalen-1-amine);1-cyclopropylnaphthalene;1-cyclopropyl-4-nitronaphthalene;deuterio(fluoro)methane;nitric acid;bromide;trihydrochloride is sourced from PubChem (CID 161011551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).