azane;1-carboxyethenyl-tris(carboxymethyl)azanium

C9H15N2O8+ — CID 87396225

IUPACazane;1-carboxyethenyl-tris(carboxymethyl)azanium
SMILESC=C(C(=O)O)[N+](CC(=O)O)(CC(=O)O)CC(=O)O.N
InChIInChI=1S/C9H11NO8.H3N/c1-5(9(17)18)10(2-6(11)12,3-7(13)14)4-8(15)16;/h1-4H2,(H3-,11,12,13,14,15,16,17,18);1H3/p+1
InChIKeySNIKYSYPLSBVAT-UHFFFAOYSA-O
MW279.23 g/mol
LogP-1.18
Rot. Bonds8

About azane;1-carboxyethenyl-tris(carboxymethyl)azanium

azane;1-carboxyethenyl-tris(carboxymethyl)azanium (PubChem CID 87396225) has the molecular formula C9H15N2O8+ and a molecular weight of 279.23 g/mol. Its IUPAC name is azane;1-carboxyethenyl-tris(carboxymethyl)azanium.

Molecular Properties

Compound Nameazane;1-carboxyethenyl-tris(carboxymethyl)azanium
PubChem CID87396225
Molecular FormulaC9H15N2O8+
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC Nameazane;1-carboxyethenyl-tris(carboxymethyl)azanium
SMILESC=C(C(=O)O)[N+](CC(=O)O)(CC(=O)O)CC(=O)O.N
InChIInChI=1S/C9H11NO8.H3N/c1-5(9(17)18)10(2-6(11)12,3-7(13)14)4-8(15)16;/h1-4H2,(H3-,11,12,13,14,15,16,17,18);1H3/p+1
InChIKeySNIKYSYPLSBVAT-UHFFFAOYSA-O
XLogP-1.18
TPSA184.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azane;tetrakis(carboxymethyl)azanium
CID 87323838
azane;2-hydroxyprop-2-enoic acid
CID 158386305
2-methylidenepropanedioic acid;hydrate
CID 158875494
azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate
CID 173231263
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
2-methylidenepentanedioic acid
CID 88647821
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
azane;ethene;propanoic acid
CID 173413938
2-aminoacetic acid;azane;ethene
CID 174860038
4-hydroxypent-4-enoic acid
CID 19591824

Frequently Asked Questions

What is the IUPAC name of azane;1-carboxyethenyl-tris(carboxymethyl)azanium?
The IUPAC name of azane;1-carboxyethenyl-tris(carboxymethyl)azanium (CID 87396225) is azane;1-carboxyethenyl-tris(carboxymethyl)azanium.
What is the SMILES notation for azane;1-carboxyethenyl-tris(carboxymethyl)azanium?
The canonical SMILES for azane;1-carboxyethenyl-tris(carboxymethyl)azanium is C=C(C(=O)O)[N+](CC(=O)O)(CC(=O)O)CC(=O)O.N.
What is the InChIKey of azane;1-carboxyethenyl-tris(carboxymethyl)azanium?
The InChIKey is SNIKYSYPLSBVAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO8.H3N/c1-5(9(17)18)10(2-6(11)12,3-7(13)14)4-8(15)16;/h1-4H2,(H3-,11,12,13,14,15,16,17,18);1H3/p+1.
What are the key properties of azane;1-carboxyethenyl-tris(carboxymethyl)azanium?
azane;1-carboxyethenyl-tris(carboxymethyl)azanium has a molecular weight of 279.23 g/mol, XLogP of -1.18, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-carboxyethenyl-tris(carboxymethyl)azanium is sourced from PubChem (CID 87396225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).