2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine

C20H41N5O7 — CID 155726279

IUPAC2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
SMILESCC.CNC.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28N4O7.C2H7N.C2H6/c21-10-9-17-1-3-18(11-14(22)23)5-7-20(13-16(26)27)8-6-19(4-2-17)12-15(24)25;1-3-2;1-2/h10H,1-9,11-13H2,(H,22,23)(H,24,25)(H,26,27);3H,1-2H3;1-2H3
InChIKeyIHNMNYXFOASIKR-UHFFFAOYSA-N
MW463.58 g/mol
LogP-1.48
Rot. Bonds8

About 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine

2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine (PubChem CID 155726279) has the molecular formula C20H41N5O7 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
PubChem CID155726279
Molecular FormulaC20H41N5O7
Molecular Weight463.58 g/mol
Exact Mass463.30
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
SMILESCC.CNC.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28N4O7.C2H7N.C2H6/c21-10-9-17-1-3-18(11-14(22)23)5-7-20(13-16(26)27)8-6-19(4-2-17)12-15(24)25;1-3-2;1-2/h10H,1-9,11-13H2,(H,22,23)(H,24,25)(H,26,27);3H,1-2H3;1-2H3
InChIKeyIHNMNYXFOASIKR-UHFFFAOYSA-N
XLogP-1.48
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[7,10-Bis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
CID 393894
2,2',2'',2'''-(Ethane-1,2-diyldinitrilo)tetraacetic acid--2,2'-azanediyldi(ethan-1-ol) (1/4)
CID 165340065
2-[2-[Carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
CID 87143377
2-[2-[Bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-hydroxyethyl)azanium)
CID 21125164
Ethylenediaminetetraacetic acid tetra(ethanolamine) salt
CID 65506
2-[7-(Carboxymethyl)-4-(2-fluorooxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 145159660
2,2'-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate
CID 139080706
Bis(triethylammonium) ethylenediaminetetraacetate
CID 168268380
2-Ammonioethanol ethylenediaminetetraacetate
CID 168268387
Bis(diethylaminium) ethylenediaminetetraacetate hydrate
CID 168431996
N,N'-Ethylenebis(N-(carboxymethyl)glycine), compound with N2-aminoethyl-N'-(2-((2-aminoethyl)amino)ethyl)ethyl-1,2-diamine
CID 44148970
Einecs 302-923-7
CID 44151098

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine (CID 155726279) is 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine is CC.CNC.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine?
The InChIKey is IHNMNYXFOASIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7.C2H7N.C2H6/c21-10-9-17-1-3-18(11-14(22)23)5-7-20(13-16(26)27)8-6-19(4-2-17)12-15(24)25;1-3-2;1-2/h10H,1-9,11-13H2,(H,22,23)(H,24,25)(H,26,27);3H,1-2H3;1-2H3.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine?
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine has a molecular weight of 463.58 g/mol, XLogP of -1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine is sourced from PubChem (CID 155726279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).