2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C15H30N4O4 — CID 137448382

IUPAC2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H30N4O4/c1-3-17-8-10-18(12-14(20)21)6-4-16(2)5-7-19(11-9-17)13-15(22)23/h3-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHDLIZPQDEPDOCR-UHFFFAOYSA-N
MW330.43 g/mol
LogP-0.97
Rot. Bonds5

About 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 137448382) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID137448382
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC Name2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H30N4O4/c1-3-17-8-10-18(12-14(20)21)6-4-16(2)5-7-19(11-9-17)13-15(22)23/h3-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHDLIZPQDEPDOCR-UHFFFAOYSA-N
XLogP-0.97
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
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-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 137448382) is 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HDLIZPQDEPDOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-3-17-8-10-18(12-14(20)21)6-4-16(2)5-7-19(11-9-17)13-15(22)23/h3-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 330.43 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 137448382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).