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

C12H26Cl2N4O4 — CID 154804834

IUPAC2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCNCCN(CC(=O)O)CCNCC1
InChIInChI=1S/C12H24N4O4.2ClH/c17-11(18)9-15-5-1-13-2-6-16(10-12(19)20)8-4-14-3-7-15;;/h13-14H,1-10H2,(H,17,18)(H,19,20);2*1H
InChIKeyFQJYHTMHGSYVJW-UHFFFAOYSA-N
MW361.27 g/mol
LogP-1.20
Rot. Bonds4

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

2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride (PubChem CID 154804834) has the molecular formula C12H26Cl2N4O4 and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
PubChem CID154804834
Molecular FormulaC12H26Cl2N4O4
Molecular Weight361.27 g/mol
Exact Mass360.13
IUPAC Name2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCNCCN(CC(=O)O)CCNCC1
InChIInChI=1S/C12H24N4O4.2ClH/c17-11(18)9-15-5-1-13-2-6-16(10-12(19)20)8-4-14-3-7-15;;/h13-14H,1-10H2,(H,17,18)(H,19,20);2*1H
InChIKeyFQJYHTMHGSYVJW-UHFFFAOYSA-N
XLogP-1.20
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
ethane;2-piperazin-1-ylacetic acid
CID 143723779
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 170568662
2,3-diaminopropanoic acid;2-piperazin-1-ylacetic acid
CID 69404702
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-piperazin-1-ylacetyl iodide
CID 153235141

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride (CID 154804834) is 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)CN1CCNCCN(CC(=O)O)CCNCC1.
What is the InChIKey of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride?
The InChIKey is FQJYHTMHGSYVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4.2ClH/c17-11(18)9-15-5-1-13-2-6-16(10-12(19)20)8-4-14-3-7-15;;/h13-14H,1-10H2,(H,17,18)(H,19,20);2*1H.
What are the key properties of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride?
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride has a molecular weight of 361.27 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 154804834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).