2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

C17H29N4O6-3 — CID 21301798

IUPAC2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C17H32N4O6/c1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25/h2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)/p-3
InChIKeyKAOOUHFIZHOBQS-UHFFFAOYSA-K
MW385.44 g/mol
LogP-5.13
Rot. Bonds8

About 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 21301798) has the molecular formula C17H29N4O6-3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID21301798
Molecular FormulaC17H29N4O6-3
Molecular Weight385.44 g/mol
Exact Mass385.21
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C17H32N4O6/c1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25/h2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)/p-3
InChIKeyKAOOUHFIZHOBQS-UHFFFAOYSA-K
XLogP-5.13
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-5.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
1-(4-propylpiperazin-1-yl)ethanone;tungsten
CID 59834183
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 20603333
3-(4-propylpiperazin-1-ium-1-yl)propanoate
CID 29040460
4-propylpiperazine-1-carboxamide
CID 16792615
N-(4-methylphenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 22196968
2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22957556

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 21301798) is 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is KAOOUHFIZHOBQS-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H32N4O6/c1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25/h2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 385.44 g/mol, XLogP of -5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 21301798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).