2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid

C17H30N4O7 — CID 74828821

IUPAC2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
SMILESCC(O)CN1C=CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h2,4,14,22H,3,5-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyCGGSMTZSVKGPFK-UHFFFAOYSA-N
MW402.45 g/mol
LogP-1.69
Rot. Bonds8

About 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid (PubChem CID 74828821) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
PubChem CID74828821
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
SMILESCC(O)CN1C=CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h2,4,14,22H,3,5-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyCGGSMTZSVKGPFK-UHFFFAOYSA-N
XLogP-1.69
TPSA145.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid with MolForge

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Related Compounds

2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 142768231
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid
CID 134129082
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-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 156905096
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134517440
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768463
2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167028279

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid (CID 74828821) is 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid is CC(O)CN1C=CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The InChIKey is CGGSMTZSVKGPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h2,4,14,22H,3,5-13H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of -1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid is sourced from PubChem (CID 74828821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).