butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane

C17H36BrN3O7 — CID 158362270

IUPACbutane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane
SMILESC.CC(O)C(C)O.CNC(=O)OC(C)C(C)O.N#CBr.[H]N=C1OC(C)C(C)O1
InChIInChI=1S/C6H13NO3.C5H9NO2.C4H10O2.CBrN.CH4/c1-4(8)5(2)10-6(9)7-3;1-3-4(2)8-5(6)7-3;1-3(5)4(2)6;2-1-3;/h4-5,8H,1-3H3,(H,7,9);3-4,6H,1-2H3;3-6H,1-2H3;;1H4
InChIKeyGTPPUGGKDBWDFC-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.10
Rot. Bonds3

About butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane

butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane (PubChem CID 158362270) has the molecular formula C17H36BrN3O7 and a molecular weight of 474.39 g/mol. Its IUPAC name is butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane.

Molecular Properties

Compound Namebutane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane
PubChem CID158362270
Molecular FormulaC17H36BrN3O7
Molecular Weight474.39 g/mol
Exact Mass473.17
IUPAC Namebutane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane
SMILESC.CC(O)C(C)O.CNC(=O)OC(C)C(C)O.N#CBr.[H]N=C1OC(C)C(C)O1
InChIInChI=1S/C6H13NO3.C5H9NO2.C4H10O2.CBrN.CH4/c1-4(8)5(2)10-6(9)7-3;1-3-4(2)8-5(6)7-3;1-3(5)4(2)6;2-1-3;/h4-5,8H,1-3H3,(H,7,9);3-4,6H,1-2H3;3-6H,1-2H3;;1H4
InChIKeyGTPPUGGKDBWDFC-UHFFFAOYSA-N
XLogP2.10
TPSA165.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane?
The IUPAC name of butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane (CID 158362270) is butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane.
What is the SMILES notation for butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane?
The canonical SMILES for butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane is C.CC(O)C(C)O.CNC(=O)OC(C)C(C)O.N#CBr.[H]N=C1OC(C)C(C)O1.
What is the InChIKey of butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane?
The InChIKey is GTPPUGGKDBWDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3.C5H9NO2.C4H10O2.CBrN.CH4/c1-4(8)5(2)10-6(9)7-3;1-3-4(2)8-5(6)7-3;1-3(5)4(2)6;2-1-3;/h4-5,8H,1-3H3,(H,7,9);3-4,6H,1-2H3;3-6H,1-2H3;;1H4.
What are the key properties of butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane?
butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane has a molecular weight of 474.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-diol;carbononitridic bromide;4,5-dimethyl-1,3-dioxolan-2-imine;3-hydroxybutan-2-yl N-methylcarbamate;methane is sourced from PubChem (CID 158362270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).