2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid

C17H34N4O2 — CID 129089329

IUPAC2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid
SMILESCCN1CCCN2CCN(CC(=O)O)CCCN(CC2)CC1C
InChIInChI=1S/C17H34N4O2/c1-3-21-9-5-6-18-10-12-19(14-16(21)2)7-4-8-20(13-11-18)15-17(22)23/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyYLXXKNFTTHAJLW-UHFFFAOYSA-N
MW326.49 g/mol
LogP0.49
Rot. Bonds3

About 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid

2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid (PubChem CID 129089329) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid
PubChem CID129089329
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Name2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid
SMILESCCN1CCCN2CCN(CC(=O)O)CCCN(CC2)CC1C
InChIInChI=1S/C17H34N4O2/c1-3-21-9-5-6-18-10-12-19(14-16(21)2)7-4-8-20(13-11-18)15-17(22)23/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyYLXXKNFTTHAJLW-UHFFFAOYSA-N
XLogP0.49
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 177124273
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
CID 67426913
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 62822911
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543

Frequently Asked Questions

What is the IUPAC name of 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid?
The IUPAC name of 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid (CID 129089329) is 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid.
What is the SMILES notation for 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid?
The canonical SMILES for 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid is CCN1CCCN2CCN(CC(=O)O)CCCN(CC2)CC1C.
What is the InChIKey of 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid?
The InChIKey is YLXXKNFTTHAJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-3-21-9-5-6-18-10-12-19(14-16(21)2)7-4-8-20(13-11-18)15-17(22)23/h16H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid?
2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid has a molecular weight of 326.49 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid is sourced from PubChem (CID 129089329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).