calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C18H35CaN4O7+ — CID 157187834

About calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 157187834) has the molecular formula C18H35CaN4O7+ and a molecular weight of 459.58 g/mol. Its IUPAC name is calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 157187834
• Molecular Formula: C18H35CaN4O7+
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.21
• IUPAC Name: calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCN1CCN(C)CCN(CC(=O)[O-])CCN([C@H](CO)[C@H](O)CO)CC1.O=C=O.[Ca+2]
• InChI: InChI=1S/C17H36N4O5.CO2.Ca/c1-3-19-6-4-18(2)5-7-20(12-17(25)26)9-11-21(10-8-19)15(13-22)16(24)14-23;2-1-3;/h15-16,22-24H,3-14H2,1-2H3,(H,25,26);;/q;;+2/p-1/t15-,16-;;/m1../s1
• InChIKey: CCRDEZWLUFDXDI-UWGSCQAASA-M
• XLogP: -4.64
• TPSA: 147.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	-4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 157187834) is calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCN1CCN(C)CCN(CC(=O)[O-])CCN([C@H](CO)[C@H](O)CO)CC1.O=C=O.[Ca+2].

What is the InChIKey of calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is CCRDEZWLUFDXDI-UWGSCQAASA-M. The full InChI is InChI=1S/C17H36N4O5.CO2.Ca/c1-3-19-6-4-18(2)5-7-20(12-17(25)26)9-11-21(10-8-19)15(13-22)16(24)14-23;2-1-3;/h15-16,22-24H,3-14H2,1-2H3,(H,25,26);;/q;;+2/p-1/t15-,16-;;/m1../s1.

What are the key properties of calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 459.58 g/mol, XLogP of -4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 157187834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).