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

C14H29N4Na3O6 — CID 174236195

IUPACtrisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
SMILESO=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H26N4O6.3Na.3H/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24;;;;;;/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24);;;;;;/q;3*+1;3*-1
InChIKeyVLMWQMDEPZSRHK-UHFFFAOYSA-N
MW418.38 g/mol
LogP-10.90
Rot. Bonds6

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

trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride (PubChem CID 174236195) has the molecular formula C14H29N4Na3O6 and a molecular weight of 418.38 g/mol. Its IUPAC name is trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride.

Molecular Properties

Compound Nametrisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
PubChem CID174236195
Molecular FormulaC14H29N4Na3O6
Molecular Weight418.38 g/mol
Exact Mass418.18
IUPAC Nametrisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
SMILESO=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H26N4O6.3Na.3H/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24;;;;;;/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24);;;;;;/q;3*+1;3*-1
InChIKeyVLMWQMDEPZSRHK-UHFFFAOYSA-N
XLogP-10.90
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 5-10.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
ethane;2-piperazin-1-ylacetic acid
CID 143723779
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
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-[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-[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-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
The IUPAC name of trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride (CID 174236195) is trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride.
What is the SMILES notation for trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
The canonical SMILES for trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride is O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
The InChIKey is VLMWQMDEPZSRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6.3Na.3H/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24;;;;;;/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride has a molecular weight of 418.38 g/mol, XLogP of -10.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride is sourced from PubChem (CID 174236195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).