formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate

C41H60N4O14 — CID 162134472

IUPACformic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate
SMILESC.COc1cc(-c2cc(CN(C)CC3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1OC.O.O.O=C(O)C(=O)O.O=CO.[H][H]
InChIInChI=1S/C37H46N4O6.C2H2O4.CH2O2.CH4.2H2O.H2/c1-40(23-26-8-12-38-30(16-26)28-18-32(42-2)36(46-6)33(19-28)43-3)22-25-10-14-41(15-11-25)24-27-9-13-39-31(17-27)29-20-34(44-4)37(47-7)35(21-29)45-5;3-1(4)2(5)6;2-1-3;;;;/h8-9,12-13,16-21,25H,10-11,14-15,22-24H2,1-7H3;(H,3,4)(H,5,6);1H,(H,2,3);1H4;2*1H2;1H
InChIKeyXIQQPURHDGRPLL-UHFFFAOYSA-N
MW832.95 g/mol
LogP4.30
Rot. Bonds14

About formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate

formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate (PubChem CID 162134472) has the molecular formula C41H60N4O14 and a molecular weight of 832.95 g/mol. Its IUPAC name is formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate.

Molecular Properties

Compound Nameformic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate
PubChem CID162134472
Molecular FormulaC41H60N4O14
Molecular Weight832.95 g/mol
Exact Mass832.41
IUPAC Nameformic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate
SMILESC.COc1cc(-c2cc(CN(C)CC3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1OC.O.O.O=C(O)C(=O)O.O=CO.[H][H]
InChIInChI=1S/C37H46N4O6.C2H2O4.CH2O2.CH4.2H2O.H2/c1-40(23-26-8-12-38-30(16-26)28-18-32(42-2)36(46-6)33(19-28)43-3)22-25-10-14-41(15-11-25)24-27-9-13-39-31(17-27)29-20-34(44-4)37(47-7)35(21-29)45-5;3-1(4)2(5)6;2-1-3;;;;/h8-9,12-13,16-21,25H,10-11,14-15,22-24H2,1-7H3;(H,3,4)(H,5,6);1H,(H,2,3);1H4;2*1H2;1H
InChIKeyXIQQPURHDGRPLL-UHFFFAOYSA-N
XLogP4.30
TPSA262.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate?
The IUPAC name of formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate (CID 162134472) is formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate.
What is the SMILES notation for formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate?
The canonical SMILES for formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate is C.COc1cc(-c2cc(CN(C)CC3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1OC.O.O.O=C(O)C(=O)O.O=CO.[H][H].
What is the InChIKey of formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate?
The InChIKey is XIQQPURHDGRPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O6.C2H2O4.CH2O2.CH4.2H2O.H2/c1-40(23-26-8-12-38-30(16-26)28-18-32(42-2)36(46-6)33(19-28)43-3)22-25-10-14-41(15-11-25)24-27-9-13-39-31(17-27)29-20-34(44-4)37(47-7)35(21-29)45-5;3-1(4)2(5)6;2-1-3;;;;/h8-9,12-13,16-21,25H,10-11,14-15,22-24H2,1-7H3;(H,3,4)(H,5,6);1H,(H,2,3);1H4;2*1H2;1H.
What are the key properties of formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate?
formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate has a molecular weight of 832.95 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methane;N-methyl-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanamine;molecular hydrogen;oxalic acid;dihydrate is sourced from PubChem (CID 162134472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).