4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride

C18H41Cl3N2O6S — CID 161035358

IUPAC4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride
SMILESC.C.CO.COC(=O)C1CCC(N)CC1.Cl.NC1CCC(C(=O)O)CC1.O=S(Cl)Cl
InChIInChI=1S/C8H15NO2.C7H13NO2.CH4O.2CH4.Cl2OS.ClH/c1-11-8(10)6-2-4-7(9)5-3-6;8-6-3-1-5(2-4-6)7(9)10;1-2;;;1-4(2)3;/h6-7H,2-5,9H2,1H3;5-6H,1-4,8H2,(H,9,10);2H,1H3;2*1H4;;1H
InChIKeyLMMJDTUOMDFXJB-UHFFFAOYSA-N
MW519.96 g/mol
LogP3.61
Rot. Bonds2

About 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride

4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride (PubChem CID 161035358) has the molecular formula C18H41Cl3N2O6S and a molecular weight of 519.96 g/mol. Its IUPAC name is 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Name4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride
PubChem CID161035358
Molecular FormulaC18H41Cl3N2O6S
Molecular Weight519.96 g/mol
Exact Mass518.18
IUPAC Name4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride
SMILESC.C.CO.COC(=O)C1CCC(N)CC1.Cl.NC1CCC(C(=O)O)CC1.O=S(Cl)Cl
InChIInChI=1S/C8H15NO2.C7H13NO2.CH4O.2CH4.Cl2OS.ClH/c1-11-8(10)6-2-4-7(9)5-3-6;8-6-3-1-5(2-4-6)7(9)10;1-2;;;1-4(2)3;/h6-7H,2-5,9H2,1H3;5-6H,1-4,8H2,(H,9,10);2H,1H3;2*1H4;;1H
InChIKeyLMMJDTUOMDFXJB-UHFFFAOYSA-N
XLogP3.61
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride?
The IUPAC name of 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride (CID 161035358) is 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride.
What is the SMILES notation for 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride?
The canonical SMILES for 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride is C.C.CO.COC(=O)C1CCC(N)CC1.Cl.NC1CCC(C(=O)O)CC1.O=S(Cl)Cl.
What is the InChIKey of 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride?
The InChIKey is LMMJDTUOMDFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C7H13NO2.CH4O.2CH4.Cl2OS.ClH/c1-11-8(10)6-2-4-7(9)5-3-6;8-6-3-1-5(2-4-6)7(9)10;1-2;;;1-4(2)3;/h6-7H,2-5,9H2,1H3;5-6H,1-4,8H2,(H,9,10);2H,1H3;2*1H4;;1H.
What are the key properties of 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride?
4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride has a molecular weight of 519.96 g/mol, XLogP of 3.61, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexane-1-carboxylic acid;methane;methanol;methyl 4-aminocyclohexane-1-carboxylate;thionyl dichloride;hydrochloride is sourced from PubChem (CID 161035358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).