2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid

C19H32N4O10 — CID 58671501

IUPAC2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H32N4O10/c24-15(25)2-1-14(19(32)33)23-9-7-21(12-17(28)29)5-3-20(11-16(26)27)4-6-22(8-10-23)13-18(30)31/h14H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyDZTVAULYUGBHSF-UHFFFAOYSA-N
MW476.48 g/mol
LogP-2.22
Rot. Bonds11

About 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid

2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid (PubChem CID 58671501) has the molecular formula C19H32N4O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid
PubChem CID58671501
Molecular FormulaC19H32N4O10
Molecular Weight476.48 g/mol
Exact Mass476.21
IUPAC Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H32N4O10/c24-15(25)2-1-14(19(32)33)23-9-7-21(12-17(28)29)5-3-20(11-16(26)27)4-6-22(8-10-23)13-18(30)31/h14H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyDZTVAULYUGBHSF-UHFFFAOYSA-N
XLogP-2.22
TPSA199.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid (CID 58671501) is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?
The InChIKey is DZTVAULYUGBHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O10/c24-15(25)2-1-14(19(32)33)23-9-7-21(12-17(28)29)5-3-20(11-16(26)27)4-6-22(8-10-23)13-18(30)31/h14H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid has a molecular weight of 476.48 g/mol, XLogP of -2.22, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid is sourced from PubChem (CID 58671501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).