bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

C48H62N4O8 — CID 23130169

IUPACbis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCC1CCN(Cc2ccccc2)CC1CN.CC1CCN(Cc2ccccc2)CC1CN.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;2*1-12-7-8-16(11-14(12)9-15)10-13-5-3-2-4-6-13/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2*2-6,12,14H,7-11,15H2,1H3
InChIKeyXEALZTKTEJQINM-UHFFFAOYSA-N
MW823.04 g/mol
LogP5.21
Rot. Bonds13

About bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (PubChem CID 23130169) has the molecular formula C48H62N4O8 and a molecular weight of 823.04 g/mol. Its IUPAC name is bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.

Molecular Properties

Compound Namebis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
PubChem CID23130169
Molecular FormulaC48H62N4O8
Molecular Weight823.04 g/mol
Exact Mass822.46
IUPAC Namebis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCC1CCN(Cc2ccccc2)CC1CN.CC1CCN(Cc2ccccc2)CC1CN.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;2*1-12-7-8-16(11-14(12)9-15)10-13-5-3-2-4-6-13/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2*2-6,12,14H,7-11,15H2,1H3
InChIKeyXEALZTKTEJQINM-UHFFFAOYSA-N
XLogP5.21
TPSA207.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The IUPAC name of bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (CID 23130169) is bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.
What is the SMILES notation for bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The canonical SMILES for bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is CC1CCN(Cc2ccccc2)CC1CN.CC1CCN(Cc2ccccc2)CC1CN.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The InChIKey is XEALZTKTEJQINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;2*1-12-7-8-16(11-14(12)9-15)10-13-5-3-2-4-6-13/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2*2-6,12,14H,7-11,15H2,1H3.
What are the key properties of bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid has a molecular weight of 823.04 g/mol, XLogP of 5.21, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 23130169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).