2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid

C15H27N3O6 — CID 163915951

IUPAC2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N3O6/c1-2-3-12(15(23)24)18-8-6-16(10-13(19)20)4-5-17(7-9-18)11-14(21)22/h12H,2-11H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyQWGFVXDHEHIQSC-UHFFFAOYSA-N
MW345.40 g/mol
LogP-0.67
Rot. Bonds8

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

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid (PubChem CID 163915951) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
PubChem CID163915951
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N3O6/c1-2-3-12(15(23)24)18-8-6-16(10-13(19)20)4-5-17(7-9-18)11-14(21)22/h12H,2-11H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyQWGFVXDHEHIQSC-UHFFFAOYSA-N
XLogP-0.67
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
(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
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
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
5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
(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-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid (CID 163915951) is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid is CCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid?
The InChIKey is QWGFVXDHEHIQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-2-3-12(15(23)24)18-8-6-16(10-13(19)20)4-5-17(7-9-18)11-14(21)22/h12H,2-11H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid?
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid has a molecular weight of 345.40 g/mol, XLogP of -0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid is sourced from PubChem (CID 163915951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).