tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane

C58H153N7O14 — CID 158216559

About tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane

tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane (PubChem CID 158216559) has the molecular formula C58H153N7O14 and a molecular weight of 1172.90 g/mol. Its IUPAC name is tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane.

Molecular Properties

• Compound Name: tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane
• PubChem CID: 158216559
• Molecular Formula: C58H153N7O14
• Molecular Weight: 1172.90 g/mol
• Exact Mass: 1172.15
• IUPAC Name: tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCN1CCN(C)CCN(CC(=O)C(C)(C)C)CCN(CC(=O)O)CC1.CN(C)CN(CC(=O)C(C)(C)C)CN(CC(=O)O)CC(=O)O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C19H38N4O3.C14H27N3O5.3CO2.22CH4/c1-6-21-9-7-20(5)8-10-22(15-17(24)19(2,3)4)13-14-23(12-11-21)16-18(25)26;1-14(2,3)11(18)6-17(9-15(4)5)10-16(7-12(19)20)8-13(21)22;3*2-1-3;;;;;;;;;;;;;;;;;;;;;;/h6-16H2,1-5H3,(H,25,26);6-10H2,1-5H3,(H,19,20)(H,21,22);;;;22*1H4
• InChIKey: GCSLYQWUXHTODA-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 271.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.90
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane?

The IUPAC name of tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane (CID 158216559) is tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane.

What is the SMILES notation for tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane?

The canonical SMILES for tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCN1CCN(C)CCN(CC(=O)C(C)(C)C)CCN(CC(=O)O)CC1.CN(C)CN(CC(=O)C(C)(C)C)CN(CC(=O)O)CC(=O)O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane?

The InChIKey is GCSLYQWUXHTODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3.C14H27N3O5.3CO2.22CH4/c1-6-21-9-7-20(5)8-10-22(15-17(24)19(2,3)4)13-14-23(12-11-21)16-18(25)26;1-14(2,3)11(18)6-17(9-15(4)5)10-16(7-12(19)20)8-13(21)22;3*2-1-3;;;;;;;;;;;;;;;;;;;;;;/h6-16H2,1-5H3,(H,25,26);6-10H2,1-5H3,(H,19,20)(H,21,22);;;;22*1H4.

What are the key properties of tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane?

tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane has a molecular weight of 1172.90 g/mol, XLogP of 12.65, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane is sourced from PubChem (CID 158216559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).