2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H34N4O8S — CID 166782804

IUPAC2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCS(=O)(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O8S/c1-2-31(29,30)12-11-19-3-5-20(13-16(23)24)7-9-22(15-18(27)28)10-8-21(6-4-19)14-17(25)26/h2-15H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyBHSHEMHOWNXICH-UHFFFAOYSA-N
MW466.56 g/mol
LogP-2.10
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 166782804) has the molecular formula C18H34N4O8S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID166782804
Molecular FormulaC18H34N4O8S
Molecular Weight466.56 g/mol
Exact Mass466.21
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCS(=O)(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O8S/c1-2-31(29,30)12-11-19-3-5-20(13-16(23)24)7-9-22(15-18(27)28)10-8-21(6-4-19)14-17(25)26/h2-15H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyBHSHEMHOWNXICH-UHFFFAOYSA-N
XLogP-2.10
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 166782804) is 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCS(=O)(=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-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BHSHEMHOWNXICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O8S/c1-2-31(29,30)12-11-19-3-5-20(13-16(23)24)7-9-22(15-18(27)28)10-8-21(6-4-19)14-17(25)26/h2-15H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 466.56 g/mol, XLogP of -2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 166782804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).