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

C19H36N4O6 — CID 156732052

IUPAC2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H36N4O6/c1-3-5-16(19(28)29)23-12-10-20(4-2)6-7-21(14-17(24)25)8-9-22(11-13-23)15-18(26)27/h16H,3-15H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQJTQRJLAUDZVPE-UHFFFAOYSA-N
MW416.52 g/mol
LogP-0.35
Rot. Bonds9

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

2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 156732052) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID156732052
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Name2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H36N4O6/c1-3-5-16(19(28)29)23-12-10-20(4-2)6-7-21(14-17(24)25)8-9-22(11-13-23)15-18(26)27/h16H,3-15H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQJTQRJLAUDZVPE-UHFFFAOYSA-N
XLogP-0.35
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 165174725
5-amino-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 87359298
2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 23528355
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal
CID 156732039
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid
CID 178094362
2-(azepan-1-yl)pentanoic acid
CID 43866463
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
(2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine
CID 178131525

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 156732052) is 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CCCC(C(=O)O)N1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is QJTQRJLAUDZVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-3-5-16(19(28)29)23-12-10-20(4-2)6-7-21(14-17(24)25)8-9-22(11-13-23)15-18(26)27/h16H,3-15H2,1-2H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 416.52 g/mol, XLogP of -0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 156732052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).