2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid

C11H23N3O2 — CID 159982673

IUPAC2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C11H23N3O2/c1-3-13-6-4-12(2)5-7-14(9-8-13)10-11(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyOCCXWCIYURAEKP-UHFFFAOYSA-N
MW229.32 g/mol
LogP-0.36
Rot. Bonds3

About 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid

2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid (PubChem CID 159982673) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
PubChem CID159982673
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C11H23N3O2/c1-3-13-6-4-12(2)5-7-14(9-8-13)10-11(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyOCCXWCIYURAEKP-UHFFFAOYSA-N
XLogP-0.36
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006
1,4-dimethylpiperazine;1-ethyl-4-methylpiperazine
CID 160568928
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 177187558
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid?
The IUPAC name of 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid (CID 159982673) is 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid?
The canonical SMILES for 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid is CCN1CCN(C)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid?
The InChIKey is OCCXWCIYURAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-3-13-6-4-12(2)5-7-14(9-8-13)10-11(15)16/h3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid?
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid has a molecular weight of 229.32 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid is sourced from PubChem (CID 159982673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).