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

C18H36N4O6 — CID 15798973

IUPAC2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)CN1CCN(CC(=O)O)CCN(CC(C)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H36N4O6/c1-15(23)11-19-3-7-21(13-17(25)26)9-5-20(12-16(2)24)6-10-22(8-4-19)14-18(27)28/h15-16,23-24H,3-14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHPKNWTXMPIOEEU-UHFFFAOYSA-N
MW404.51 g/mol
LogP-1.86
Rot. Bonds8

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

2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 15798973) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID15798973
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Name2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)CN1CCN(CC(=O)O)CCN(CC(C)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H36N4O6/c1-15(23)11-19-3-7-21(13-17(25)26)9-5-20(12-16(2)24)6-10-22(8-4-19)14-18(27)28/h15-16,23-24H,3-14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHPKNWTXMPIOEEU-UHFFFAOYSA-N
XLogP-1.86
TPSA128.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134517440
2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 74828821
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645
1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol
CID 18413085

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 15798973) is 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(O)CN1CCN(CC(=O)O)CCN(CC(C)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HPKNWTXMPIOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O6/c1-15(23)11-19-3-7-21(13-17(25)26)9-5-20(12-16(2)24)6-10-22(8-4-19)14-18(27)28/h15-16,23-24H,3-14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 404.51 g/mol, XLogP of -1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 15798973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).