2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid

C9H15N3O6 — CID 12633661

IUPAC2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid
SMILESO=C(O)CN1CN(CC(=O)O)CN(CC(=O)O)C1
InChIInChI=1S/C9H15N3O6/c13-7(14)1-10-4-11(2-8(15)16)6-12(5-10)3-9(17)18/h1-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyDEHAVXIFVVRRRI-UHFFFAOYSA-N
MW261.23 g/mol
LogP-1.97
Rot. Bonds6

About 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid

2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid (PubChem CID 12633661) has the molecular formula C9H15N3O6 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid
PubChem CID12633661
Molecular FormulaC9H15N3O6
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Name2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid
SMILESO=C(O)CN1CN(CC(=O)O)CN(CC(=O)O)C1
InChIInChI=1S/C9H15N3O6/c13-7(14)1-10-4-11(2-8(15)16)6-12(5-10)3-9(17)18/h1-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyDEHAVXIFVVRRRI-UHFFFAOYSA-N
XLogP-1.97
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid?
The IUPAC name of 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid (CID 12633661) is 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid is O=C(O)CN1CN(CC(=O)O)CN(CC(=O)O)C1.
What is the InChIKey of 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid?
The InChIKey is DEHAVXIFVVRRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6/c13-7(14)1-10-4-11(2-8(15)16)6-12(5-10)3-9(17)18/h1-6H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid?
2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid has a molecular weight of 261.23 g/mol, XLogP of -1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid is sourced from PubChem (CID 12633661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).