2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide

C10H17BrN2O8 — CID 90095080

IUPAC2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide
SMILESO=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O.[Br-]
InChIInChI=1S/C10H16N2O8.BrH/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H
InChIKeyLTUWQEHKQVPDBL-UHFFFAOYSA-N
MW373.16 g/mol
LogP-6.48
Rot. Bonds11

About 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide

2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide (PubChem CID 90095080) has the molecular formula C10H17BrN2O8 and a molecular weight of 373.16 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide
PubChem CID90095080
Molecular FormulaC10H17BrN2O8
Molecular Weight373.16 g/mol
Exact Mass372.02
IUPAC Name2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide
SMILESO=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O.[Br-]
InChIInChI=1S/C10H16N2O8.BrH/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H
InChIKeyLTUWQEHKQVPDBL-UHFFFAOYSA-N
XLogP-6.48
TPSA156.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 5-6.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate
CID 90094298
diazanium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dibromide
CID 172753186
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)azaniumyl]acetate
CID 25201827
Ca-DTPA
CID 86735184
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide?
The IUPAC name of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide (CID 90095080) is 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide?
The canonical SMILES for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide is O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O.[Br-].
What is the InChIKey of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide?
The InChIKey is LTUWQEHKQVPDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.BrH/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H.
What are the key properties of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide?
2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide has a molecular weight of 373.16 g/mol, XLogP of -6.48, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide is sourced from PubChem (CID 90095080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).