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

C20H38N4O8 — CID 145309568

IUPACethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESCC.CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCCN1CC(=O)O
InChIInChI=1S/C18H32N4O8.C2H6/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;1-2/h14H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);1-2H3
InChIKeyODQXRQLROYXZMU-UHFFFAOYSA-N
MW462.54 g/mol
LogP-0.65
Rot. Bonds8

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

ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (PubChem CID 145309568) has the molecular formula C20H38N4O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
PubChem CID145309568
Molecular FormulaC20H38N4O8
Molecular Weight462.54 g/mol
Exact Mass462.27
IUPAC Nameethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESCC.CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCCN1CC(=O)O
InChIInChI=1S/C18H32N4O8.C2H6/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;1-2/h14H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);1-2H3
InChIKeyODQXRQLROYXZMU-UHFFFAOYSA-N
XLogP-0.65
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The IUPAC name of ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (CID 145309568) is ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.
What is the SMILES notation for ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The canonical SMILES for ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is CC.CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCCN1CC(=O)O.
What is the InChIKey of ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The InChIKey is ODQXRQLROYXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O8.C2H6/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;1-2/h14H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);1-2H3.
What are the key properties of ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid has a molecular weight of 462.54 g/mol, XLogP of -0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is sourced from PubChem (CID 145309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).