2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid

C18H32N4O8 — CID 145309569

IUPAC2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCCN1CC(=O)O
InChIInChI=1S/C18H32N4O8/c1-14-9-21(12-17(27)28)8-7-20(11-16(25)26)6-5-19(10-15(23)24)3-2-4-22(14)13-18(29)30/h14H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZGGUQDXBNDGENN-UHFFFAOYSA-N
MW432.47 g/mol
LogP-1.67
Rot. Bonds8

About 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (PubChem CID 145309569) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
PubChem CID145309569
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Name2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCCN1CC(=O)O
InChIInChI=1S/C18H32N4O8/c1-14-9-21(12-17(27)28)8-7-20(11-16(25)26)6-5-19(10-15(23)24)3-2-4-22(14)13-18(29)30/h14H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZGGUQDXBNDGENN-UHFFFAOYSA-N
XLogP-1.67
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid with MolForge

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Related Compounds

ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 129146141
2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164874677
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CID 129089329
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
2-[(3R)-4-(cyclobutylmethyl)-3-methylpiperazin-1-yl]acetic acid
CID 166175457
2-[(2S)-2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 166175465
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 129117851
2-(3-methylpiperidin-1-yl)acetic acid;hydrochloride
CID 46735976
2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19936259
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823055

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (CID 145309569) is 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCCN1CC(=O)O.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The InChIKey is ZGGUQDXBNDGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O8/c1-14-9-21(12-17(27)28)8-7-20(11-16(25)26)6-5-19(10-15(23)24)3-2-4-22(14)13-18(29)30/h14H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid has a molecular weight of 432.47 g/mol, XLogP of -1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is sourced from PubChem (CID 145309569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).