tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane

C46H103Cl2N13O7 — CID 159973496

IUPACtert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane
SMILESC1CNCCNCCN1.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCNCCNCC1.CN1CCN(C)CCN(C(=O)OC(C)(C)C)CC1.CN1CCNCCN(C)CC1.CON.ClCCl
InChIInChI=1S/C13H27N3O2.C11H23N3O2.C8H19N3.C6H15N3.C6H12O2.CH2Cl2.CH5NO/c1-13(2,3)18-12(17)16-10-8-14(4)6-7-15(5)9-11-16;1-11(2,3)16-10(15)14-8-6-12-4-5-13-7-9-14;1-10-5-3-9-4-6-11(2)8-7-10;1-2-8-5-6-9-4-3-7-1;1-5(7)8-6(2,3)4;2-1-3;1-3-2/h6-11H2,1-5H3;12-13H,4-9H2,1-3H3;9H,3-8H2,1-2H3;7-9H,1-6H2;1-4H3;1H2;2H2,1H3
InChIKeyOEVWTRGEMKRDCE-UHFFFAOYSA-N
MW1021.32 g/mol
LogP2.02
Rot. Bonds

About tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane

tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane (PubChem CID 159973496) has the molecular formula C46H103Cl2N13O7 and a molecular weight of 1021.32 g/mol. Its IUPAC name is tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane.

Molecular Properties

Compound Nametert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane
PubChem CID159973496
Molecular FormulaC46H103Cl2N13O7
Molecular Weight1021.32 g/mol
Exact Mass1019.75
IUPAC Nametert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane
SMILESC1CNCCNCCN1.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCNCCNCC1.CN1CCN(C)CCN(C(=O)OC(C)(C)C)CC1.CN1CCNCCN(C)CC1.CON.ClCCl
InChIInChI=1S/C13H27N3O2.C11H23N3O2.C8H19N3.C6H15N3.C6H12O2.CH2Cl2.CH5NO/c1-13(2,3)18-12(17)16-10-8-14(4)6-7-15(5)9-11-16;1-11(2,3)16-10(15)14-8-6-12-4-5-13-7-9-14;1-10-5-3-9-4-6-11(2)8-7-10;1-2-8-5-6-9-4-3-7-1;1-5(7)8-6(2,3)4;2-1-3;1-3-2/h6-11H2,1-5H3;12-13H,4-9H2,1-3H3;9H,3-8H2,1-2H3;7-9H,1-6H2;1-4H3;1H2;2H2,1H3
InChIKeyOEVWTRGEMKRDCE-UHFFFAOYSA-N
XLogP2.02
TPSA205.77 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.32
LogP ≤ 52.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane with MolForge

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
CID 142939666
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
tert-butyl acetate;piperazine-1-carboxylic acid
CID 167582748
tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide
CID 143759275
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane?
The IUPAC name of tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane (CID 159973496) is tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane.
What is the SMILES notation for tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane?
The canonical SMILES for tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane is C1CNCCNCCN1.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCNCCNCC1.CN1CCN(C)CCN(C(=O)OC(C)(C)C)CC1.CN1CCNCCN(C)CC1.CON.ClCCl.
What is the InChIKey of tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane?
The InChIKey is OEVWTRGEMKRDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.C11H23N3O2.C8H19N3.C6H15N3.C6H12O2.CH2Cl2.CH5NO/c1-13(2,3)18-12(17)16-10-8-14(4)6-7-15(5)9-11-16;1-11(2,3)16-10(15)14-8-6-12-4-5-13-7-9-14;1-10-5-3-9-4-6-11(2)8-7-10;1-2-8-5-6-9-4-3-7-1;1-5(7)8-6(2,3)4;2-1-3;1-3-2/h6-11H2,1-5H3;12-13H,4-9H2,1-3H3;9H,3-8H2,1-2H3;7-9H,1-6H2;1-4H3;1H2;2H2,1H3.
What are the key properties of tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane?
tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane has a molecular weight of 1021.32 g/mol, XLogP of 2.02, 0 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane is sourced from PubChem (CID 159973496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).