2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium

C20H40N5O7+ — CID 53343856

IUPAC2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium
SMILESC[N+](C)(CCO)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H39N5O7/c1-25(2,13-14-26)12-11-21-3-5-22(15-18(27)28)7-9-24(17-20(31)32)10-8-23(6-4-21)16-19(29)30/h26H,3-17H2,1-2H3,(H2-,27,28,29,30,31,32)/p+1
InChIKeyPEBLXZNJPMZQLT-UHFFFAOYSA-O
MW462.57 g/mol
LogP-2.47
Rot. Bonds11

About 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium

2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium (PubChem CID 53343856) has the molecular formula C20H40N5O7+ and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium
PubChem CID53343856
Molecular FormulaC20H40N5O7+
Molecular Weight462.57 g/mol
Exact Mass462.29
IUPAC Name2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium
SMILESC[N+](C)(CCO)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H39N5O7/c1-25(2,13-14-26)12-11-21-3-5-22(15-18(27)28)7-9-24(17-20(31)32)10-8-23(6-4-21)16-19(29)30/h26H,3-17H2,1-2H3,(H2-,27,28,29,30,31,32)/p+1
InChIKeyPEBLXZNJPMZQLT-UHFFFAOYSA-O
XLogP-2.47
TPSA145.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium with MolForge

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Related Compounds

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-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224329
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 118327114
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
CID 157263533
CID 157263533
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium (CID 53343856) is 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium is C[N+](C)(CCO)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium?
The InChIKey is PEBLXZNJPMZQLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H39N5O7/c1-25(2,13-14-26)12-11-21-3-5-22(15-18(27)28)7-9-24(17-20(31)32)10-8-23(6-4-21)16-19(29)30/h26H,3-17H2,1-2H3,(H2-,27,28,29,30,31,32)/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium?
2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium has a molecular weight of 462.57 g/mol, XLogP of -2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium is sourced from PubChem (CID 53343856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).