amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate

C9H27N13O6 — CID 172833650

IUPACamino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[H]/N=C(\N)[NH2+]N.[H]/N=C(\N)[NH2+]N.[H]/N=C(\N)[NH2+]N
InChIInChI=1S/C6H9NO6.3CH6N4/c8-4(9)1-7(2-5(10)11)3-6(12)13;3*2-1(3)5-4/h1-3H2,(H,8,9)(H,10,11)(H,12,13);3*4H2,(H4,2,3,5)
InChIKeyVVWWQAMCVLTSRV-UHFFFAOYSA-N
MW413.40 g/mol
LogP-13.51
Rot. Bonds6

About amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate

amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate (PubChem CID 172833650) has the molecular formula C9H27N13O6 and a molecular weight of 413.40 g/mol. Its IUPAC name is amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Nameamino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate
PubChem CID172833650
Molecular FormulaC9H27N13O6
Molecular Weight413.40 g/mol
Exact Mass413.22
IUPAC Nameamino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[H]/N=C(\N)[NH2+]N.[H]/N=C(\N)[NH2+]N.[H]/N=C(\N)[NH2+]N
InChIInChI=1S/C6H9NO6.3CH6N4/c8-4(9)1-7(2-5(10)11)3-6(12)13;3*2-1(3)5-4/h1-3H2,(H,8,9)(H,10,11)(H,12,13);3*4H2,(H4,2,3,5)
InChIKeyVVWWQAMCVLTSRV-UHFFFAOYSA-N
XLogP-13.51
TPSA401.13 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500413.40
LogP ≤ 5-13.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trimagnesium bis(2-[bis(carboxylatomethyl)amino]acetate)
CID 155804082
tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)
CID 172778112
carbamimidoyl(methyl)azanium acetate
CID 141435217
disodium;2-[carboxylatomethyl(hydroxymethyl)amino]acetate
CID 15217912
2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate
CID 6394562
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cobalt(3+);dihydrate
CID 162250692
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);trihydrate
CID 71306809
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
copper;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
CID 178185986
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232

Frequently Asked Questions

What is the IUPAC name of amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate?
The IUPAC name of amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate (CID 172833650) is amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate.
What is the SMILES notation for amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate?
The canonical SMILES for amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate is O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[H]/N=C(\N)[NH2+]N.[H]/N=C(\N)[NH2+]N.[H]/N=C(\N)[NH2+]N.
What is the InChIKey of amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate?
The InChIKey is VVWWQAMCVLTSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6.3CH6N4/c8-4(9)1-7(2-5(10)11)3-6(12)13;3*2-1(3)5-4/h1-3H2,(H,8,9)(H,10,11)(H,12,13);3*4H2,(H4,2,3,5).
What are the key properties of amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate?
amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate has a molecular weight of 413.40 g/mol, XLogP of -13.51, 6 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for amino(carbamimidoyl)azanium;2-[bis(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 172833650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).