cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol

C28H52N4O16 — CID 159383930

IUPACcyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol
SMILESCN.CN.CNC(=O)C1CCC(C(=O)OC)C(C(=O)NC)C1C(=O)OC.CO.CO.O=C(O)C1CCC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C14H22N2O6.C10H12O8.2CH5N.2CH4O/c1-15-11(17)7-5-6-8(13(19)21-3)9(12(18)16-2)10(7)14(20)22-4;11-7(12)3-1-2-4(8(13)14)6(10(17)18)5(3)9(15)16;4*1-2/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18);3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*2H2,1H3;2*2H,1H3
InChIKeyLLGJQMAMHASUKO-UHFFFAOYSA-N
MW700.74 g/mol
LogP-2.97
Rot. Bonds8

About cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol

cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol (PubChem CID 159383930) has the molecular formula C28H52N4O16 and a molecular weight of 700.74 g/mol. Its IUPAC name is cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol.

Molecular Properties

Compound Namecyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol
PubChem CID159383930
Molecular FormulaC28H52N4O16
Molecular Weight700.74 g/mol
Exact Mass700.34
IUPAC Namecyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol
SMILESCN.CN.CNC(=O)C1CCC(C(=O)OC)C(C(=O)NC)C1C(=O)OC.CO.CO.O=C(O)C1CCC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C14H22N2O6.C10H12O8.2CH5N.2CH4O/c1-15-11(17)7-5-6-8(13(19)21-3)9(12(18)16-2)10(7)14(20)22-4;11-7(12)3-1-2-4(8(13)14)6(10(17)18)5(3)9(15)16;4*1-2/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18);3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*2H2,1H3;2*2H,1H3
InChIKeyLLGJQMAMHASUKO-UHFFFAOYSA-N
XLogP-2.97
TPSA352.50 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 5-2.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate
CID 158133592
3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873
2-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084193
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
(1S)-4-methoxy-2-(methylcarbamoyl)cyclohexane-1-carboxylic acid;yttrium
CID 159970528
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol?
The IUPAC name of cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol (CID 159383930) is cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol.
What is the SMILES notation for cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol?
The canonical SMILES for cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol is CN.CN.CNC(=O)C1CCC(C(=O)OC)C(C(=O)NC)C1C(=O)OC.CO.CO.O=C(O)C1CCC(C(=O)O)C(C(=O)O)C1C(=O)O.
What is the InChIKey of cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol?
The InChIKey is LLGJQMAMHASUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6.C10H12O8.2CH5N.2CH4O/c1-15-11(17)7-5-6-8(13(19)21-3)9(12(18)16-2)10(7)14(20)22-4;11-7(12)3-1-2-4(8(13)14)6(10(17)18)5(3)9(15)16;4*1-2/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18);3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*2H2,1H3;2*2H,1H3.
What are the key properties of cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol?
cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol has a molecular weight of 700.74 g/mol, XLogP of -2.97, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3,4-tetracarboxylic acid;dimethyl 2,4-bis(methylcarbamoyl)cyclohexane-1,3-dicarboxylate;methanamine;methanol is sourced from PubChem (CID 159383930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).