2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium

C13H22N3O8+ — CID 90908505

IUPAC2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium
SMILESC=C(C[N+](CCN)(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H21N3O8/c1-9(15(4-10(17)18)5-11(19)20)6-16(3-2-14,7-12(21)22)8-13(23)24/h1-8,14H2,(H3-,17,18,19,20,21,22,23,24)/p+1
InChIKeyVNTNQUPRZHUKJK-UHFFFAOYSA-O
MW348.33 g/mol
LogP-2.08
Rot. Bonds13

About 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium

2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium (PubChem CID 90908505) has the molecular formula C13H22N3O8+ and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium.

Molecular Properties

Compound Name2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium
PubChem CID90908505
Molecular FormulaC13H22N3O8+
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium
SMILESC=C(C[N+](CCN)(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H21N3O8/c1-9(15(4-10(17)18)5-11(19)20)6-16(3-2-14,7-12(21)22)8-13(23)24/h1-8,14H2,(H3-,17,18,19,20,21,22,23,24)/p+1
InChIKeyVNTNQUPRZHUKJK-UHFFFAOYSA-O
XLogP-2.08
TPSA178.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Carboxymethyl-[2-(methylamino)prop-2-enyl]amino]ethylamino]acetic acid
CID 89054664
2-[3-(Methylamino)prop-1-en-2-ylamino]acetic acid
CID 89355989
2-[2-[Carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]ethylamino]acetic acid
CID 143151864
2-[[(Z)-2-amino-3-(methylamino)prop-2-enyl]amino]acetic acid
CID 148983646
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;prop-2-en-1-amine
CID 169794519
2-[4,7-Bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175623529
2-[9-(Carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid
CID 101241217

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium?
The IUPAC name of 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium (CID 90908505) is 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium.
What is the SMILES notation for 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium?
The canonical SMILES for 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium is C=C(C[N+](CCN)(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium?
The InChIKey is VNTNQUPRZHUKJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N3O8/c1-9(15(4-10(17)18)5-11(19)20)6-16(3-2-14,7-12(21)22)8-13(23)24/h1-8,14H2,(H3-,17,18,19,20,21,22,23,24)/p+1.
What are the key properties of 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium?
2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium has a molecular weight of 348.33 g/mol, XLogP of -2.08, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-[2-[bis(carboxymethyl)amino]prop-2-enyl]-bis(carboxymethyl)azanium is sourced from PubChem (CID 90908505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).