2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H35N5O8 — CID 155129344

About 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 155129344) has the molecular formula C18H35N5O8 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 155129344
• Molecular Formula: C18H35N5O8
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.25
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CNCO)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C18H35N5O8/c24-14-19-9-15(25)10-20-1-3-21(11-16(26)27)5-7-23(13-18(30)31)8-6-22(4-2-20)12-17(28)29/h15,19,24-25H,1-14H2,(H,26,27)(H,28,29)(H,30,31)
• InChIKey: WLZSNQKTTRTMSX-UHFFFAOYSA-N
• XLogP: -3.64
• TPSA: 177.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 155129344) is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CNCO)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WLZSNQKTTRTMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O8/c24-14-19-9-15(25)10-20-1-3-21(11-16(26)27)5-7-23(13-18(30)31)8-6-22(4-2-20)12-17(28)29/h15,19,24-25H,1-14H2,(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 449.51 g/mol, XLogP of -3.64, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 155129344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).