4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid

C24H40N4O2 — CID 158075487

IUPAC4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid
SMILESCc1ccc(CCC(C(=O)O)N2CCCN3CCN(C)CCCN(CC3)CC2)cc1
InChIInChI=1S/C24H40N4O2/c1-21-5-7-22(8-6-21)9-10-23(24(29)30)28-14-4-13-26-16-15-25(2)11-3-12-27(18-17-26)19-20-28/h5-8,23H,3-4,9-20H2,1-2H3,(H,29,30)
InChIKeyAAKRULVVIVHAMF-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.03
Rot. Bonds5

About 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid

4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid (PubChem CID 158075487) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid
PubChem CID158075487
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid
SMILESCc1ccc(CCC(C(=O)O)N2CCCN3CCN(C)CCCN(CC3)CC2)cc1
InChIInChI=1S/C24H40N4O2/c1-21-5-7-22(8-6-21)9-10-23(24(29)30)28-14-4-13-26-16-15-25(2)11-3-12-27(18-17-26)19-20-28/h5-8,23H,3-4,9-20H2,1-2H3,(H,29,30)
InChIKeyAAKRULVVIVHAMF-UHFFFAOYSA-N
XLogP2.03
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid (CID 158075487) is 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid is Cc1ccc(CCC(C(=O)O)N2CCCN3CCN(C)CCCN(CC3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid?
The InChIKey is AAKRULVVIVHAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-21-5-7-22(8-6-21)9-10-23(24(29)30)28-14-4-13-26-16-15-25(2)11-3-12-27(18-17-26)19-20-28/h5-8,23H,3-4,9-20H2,1-2H3,(H,29,30).
What are the key properties of 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid?
4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid has a molecular weight of 416.61 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid is sourced from PubChem (CID 158075487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).