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

C18H34N4O8 — CID 19438545

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOCCO)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O8/c23-10-12-30-11-9-19-1-3-20(13-16(24)25)5-7-22(15-18(28)29)8-6-21(4-2-19)14-17(26)27/h23H,1-15H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyVDGSJUFEDZPOOG-UHFFFAOYSA-N
MW434.49 g/mol
LogP-2.53
Rot. Bonds11

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

2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19438545) has the molecular formula C18H34N4O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID19438545
Molecular FormulaC18H34N4O8
Molecular Weight434.49 g/mol
Exact Mass434.24
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOCCO)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O8/c23-10-12-30-11-9-19-1-3-20(13-16(24)25)5-7-22(15-18(28)29)8-6-21(4-2-19)14-17(26)27/h23H,1-15H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyVDGSJUFEDZPOOG-UHFFFAOYSA-N
XLogP-2.53
TPSA154.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-2.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]acetic acid
CID 176958923
2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919579
2-(2-pyrrolidin-1-ylethoxy)ethanol
CID 10080651
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid
CID 103410865
2-[2-[4-(3-aminopropyl)piperazin-1-yl]ethoxy]ethanol
CID 61070861
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
ethane;2-[2-(4-pentylpiperazin-1-yl)ethoxy]ethanol;tungsten
CID 156720121
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006
2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethanol
CID 62994663

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 19438545) is 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CCOCCO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VDGSJUFEDZPOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O8/c23-10-12-30-11-9-19-1-3-20(13-16(24)25)5-7-22(15-18(28)29)8-6-21(4-2-19)14-17(26)27/h23H,1-15H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 434.49 g/mol, XLogP of -2.53, 11 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-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19438545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).