2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane

C24H48N4O5 — CID 144982052

IUPAC2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
SMILESCC.CC.CC(=O)CCC(C(=O)O)N1CCCN2CCN(CCCN(CC(=O)O)CC1)CC2
InChIInChI=1S/C20H36N4O5.2C2H6/c1-17(25)4-5-18(20(28)29)24-9-3-7-22-12-10-21(11-13-22)6-2-8-23(14-15-24)16-19(26)27;2*1-2/h18H,2-16H2,1H3,(H,26,27)(H,28,29);2*1-2H3
InChIKeyBZMASUFYETXNPW-UHFFFAOYSA-N
MW472.67 g/mol
LogP1.96
Rot. Bonds7

About 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane

2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane (PubChem CID 144982052) has the molecular formula C24H48N4O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane.

Molecular Properties

Compound Name2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
PubChem CID144982052
Molecular FormulaC24H48N4O5
Molecular Weight472.67 g/mol
Exact Mass472.36
IUPAC Name2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
SMILESCC.CC.CC(=O)CCC(C(=O)O)N1CCCN2CCN(CCCN(CC(=O)O)CC1)CC2
InChIInChI=1S/C20H36N4O5.2C2H6/c1-17(25)4-5-18(20(28)29)24-9-3-7-22-12-10-21(11-13-22)6-2-8-23(14-15-24)16-19(26)27;2*1-2/h18H,2-16H2,1H3,(H,26,27)(H,28,29);2*1-2H3
InChIKeyBZMASUFYETXNPW-UHFFFAOYSA-N
XLogP1.96
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane?
The IUPAC name of 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane (CID 144982052) is 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane.
What is the SMILES notation for 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane?
The canonical SMILES for 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane is CC.CC.CC(=O)CCC(C(=O)O)N1CCCN2CCN(CCCN(CC(=O)O)CC1)CC2.
What is the InChIKey of 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane?
The InChIKey is BZMASUFYETXNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O5.2C2H6/c1-17(25)4-5-18(20(28)29)24-9-3-7-22-12-10-21(11-13-22)6-2-8-23(14-15-24)16-19(26)27;2*1-2/h18H,2-16H2,1H3,(H,26,27)(H,28,29);2*1-2H3.
What are the key properties of 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane?
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane has a molecular weight of 472.67 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane is sourced from PubChem (CID 144982052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).