bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine

C50H130N16O16 — CID 173160493

IUPACbis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine
SMILESCCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN(CCN(CC)CC(=O)O)CC(=O)O.O=C(O)CCCN(CC(=O)O)CC(=O)O.O=C(O)CCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H20N2O4.2C8H13NO6.12C2H7N/c1-3-11(7-9(13)14)5-6-12(4-2)8-10(15)16;2*10-6(11)2-1-3-9(4-7(12)13)5-8(14)15;12*1-2-3/h3-8H2,1-2H3,(H,13,14)(H,15,16);2*1-5H2,(H,10,11)(H,12,13)(H,14,15);12*2-3H2,1H3
InChIKeyUHEBLYOHZUBQPR-UHFFFAOYSA-N
MW1211.69 g/mol
LogP-1.98
Rot. Bonds25

About bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine

bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine (PubChem CID 173160493) has the molecular formula C50H130N16O16 and a molecular weight of 1211.69 g/mol. Its IUPAC name is bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine.

Molecular Properties

Compound Namebis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine
PubChem CID173160493
Molecular FormulaC50H130N16O16
Molecular Weight1211.69 g/mol
Exact Mass1210.99
IUPAC Namebis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine
SMILESCCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN(CCN(CC)CC(=O)O)CC(=O)O.O=C(O)CCCN(CC(=O)O)CC(=O)O.O=C(O)CCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H20N2O4.2C8H13NO6.12C2H7N/c1-3-11(7-9(13)14)5-6-12(4-2)8-10(15)16;2*10-6(11)2-1-3-9(4-7(12)13)5-8(14)15;12*1-2-3/h3-8H2,1-2H3,(H,13,14)(H,15,16);2*1-5H2,(H,10,11)(H,12,13)(H,14,15);12*2-3H2,1H3
InChIKeyUHEBLYOHZUBQPR-UHFFFAOYSA-N
XLogP-1.98
TPSA623.60 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.69
LogP ≤ 5-1.98
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;icosakis(pentanoic acid)
CID 173206314
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
CID 88599589
4-[2-carboxyethyl(ethyl)amino]butanoic acid
CID 82330570
2-[2-aminoethyl(ethyl)amino]acetic acid
CID 22667567
5-[bis(carboxymethyl)amino]pentanoic acid
CID 23422745
6-[carboxymethyl-[2-[2-[carboxymethyl(propyl)amino]ethyl-ethylamino]ethyl]amino]hexanoic acid
CID 162681486
4-[butyl(ethyl)amino]butanoic acid
CID 20991778
2-[ethyl-[2-[ethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
CID 134601961
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-[carboxymethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-ethylamino]ethyl]amino]acetic acid
CID 156509209
ethanamine;hexanedioic acid
CID 173189130
2-[[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]acetyl]-methylamino]acetic acid
CID 143021592

Frequently Asked Questions

What is the IUPAC name of bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine?
The IUPAC name of bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine (CID 173160493) is bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine.
What is the SMILES notation for bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine?
The canonical SMILES for bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine is CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN.CCN(CCN(CC)CC(=O)O)CC(=O)O.O=C(O)CCCN(CC(=O)O)CC(=O)O.O=C(O)CCCN(CC(=O)O)CC(=O)O.
What is the InChIKey of bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine?
The InChIKey is UHEBLYOHZUBQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4.2C8H13NO6.12C2H7N/c1-3-11(7-9(13)14)5-6-12(4-2)8-10(15)16;2*10-6(11)2-1-3-9(4-7(12)13)5-8(14)15;12*1-2-3/h3-8H2,1-2H3,(H,13,14)(H,15,16);2*1-5H2,(H,10,11)(H,12,13)(H,14,15);12*2-3H2,1H3.
What are the key properties of bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine?
bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine has a molecular weight of 1211.69 g/mol, XLogP of -1.98, 25 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[bis(carboxymethyl)amino]butanoic acid);2-[2-[carboxymethyl(ethyl)amino]ethyl-ethylamino]acetic acid;ethanamine is sourced from PubChem (CID 173160493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).