2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid

C22H44N4O7 — CID 170590189

IUPAC2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid
SMILESCC.CCCC1CN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CCN1CC.O=CO
InChIInChI=1S/C19H36N4O5.C2H6.CH2O2/c1-3-5-17-14-22(16-19(27)28)9-7-20(12-13-24)6-8-21(15-18(25)26)10-11-23(17)4-2;1-2;2-1-3/h13,17H,3-12,14-16H2,1-2H3,(H,25,26)(H,27,28);1-2H3;1H,(H,2,3)
InChIKeyYEYFJFUDBGEPMI-UHFFFAOYSA-N
MW476.62 g/mol
LogP0.49
Rot. Bonds9

About 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid

2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid (PubChem CID 170590189) has the molecular formula C22H44N4O7 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid
PubChem CID170590189
Molecular FormulaC22H44N4O7
Molecular Weight476.62 g/mol
Exact Mass476.32
IUPAC Name2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid
SMILESCC.CCCC1CN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CCN1CC.O=CO
InChIInChI=1S/C19H36N4O5.C2H6.CH2O2/c1-3-5-17-14-22(16-19(27)28)9-7-20(12-13-24)6-8-21(15-18(25)26)10-11-23(17)4-2;1-2;2-1-3/h13,17H,3-12,14-16H2,1-2H3,(H,25,26)(H,27,28);1-2H3;1H,(H,2,3)
InChIKeyYEYFJFUDBGEPMI-UHFFFAOYSA-N
XLogP0.49
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164874677
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19936259
2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 177221369
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142103620

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid (CID 170590189) is 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid is CC.CCCC1CN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CCN1CC.O=CO.
What is the InChIKey of 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid?
The InChIKey is YEYFJFUDBGEPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O5.C2H6.CH2O2/c1-3-5-17-14-22(16-19(27)28)9-7-20(12-13-24)6-8-21(15-18(25)26)10-11-23(17)4-2;1-2;2-1-3/h13,17H,3-12,14-16H2,1-2H3,(H,25,26)(H,27,28);1-2H3;1H,(H,2,3).
What are the key properties of 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid?
2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid has a molecular weight of 476.62 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-ethyl-10-(2-oxoethyl)-5-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid is sourced from PubChem (CID 170590189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).