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

C15H25N3O8 — CID 67105129

IUPAC2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H25N3O8/c19-12(20)2-1-11(15(25)26)18-7-5-16(9-13(21)22)3-4-17(6-8-18)10-14(23)24/h11H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyRLSHPQZZAHLCGV-UHFFFAOYSA-N
MW375.38 g/mol
LogP-1.61
Rot. Bonds9

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

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid (PubChem CID 67105129) has the molecular formula C15H25N3O8 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid
PubChem CID67105129
Molecular FormulaC15H25N3O8
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H25N3O8/c19-12(20)2-1-11(15(25)26)18-7-5-16(9-13(21)22)3-4-17(6-8-18)10-14(23)24/h11H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyRLSHPQZZAHLCGV-UHFFFAOYSA-N
XLogP-1.61
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid (CID 67105129) is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid is O=C(O)CCC(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]pentanedioic acid?
The InChIKey is RLSHPQZZAHLCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O8/c19-12(20)2-1-11(15(25)26)18-7-5-16(9-13(21)22)3-4-17(6-8-18)10-14(23)24/h11H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid?
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid has a molecular weight of 375.38 g/mol, XLogP of -1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid is sourced from PubChem (CID 67105129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).