[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid

C24H54N5O7P3 — CID 10461495

About [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid

[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid (PubChem CID 10461495) has the molecular formula C24H54N5O7P3 and a molecular weight of 617.65 g/mol. Its IUPAC name is [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
• PubChem CID: 10461495
• Molecular Formula: C24H54N5O7P3
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.32
• IUPAC Name: [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
• SMILES: CC(C)CN(CC(C)C)C(=O)CN1CCN(CP(C)(=O)O)CCN(CP(C)(=O)O)CCN(CP(C)(=O)O)CC1
• InChI: InChI=1S/C24H54N5O7P3/c1-22(2)16-29(17-23(3)4)24(30)18-25-8-10-26(19-37(5,31)32)12-14-28(21-39(7,35)36)15-13-27(11-9-25)20-38(6,33)34/h22-23H,8-21H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)
• InChIKey: AJAARLOKEAVFIQ-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 145.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?

The IUPAC name of [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid (CID 10461495) is [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid.

What is the SMILES notation for [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?

The canonical SMILES for [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid is CC(C)CN(CC(C)C)C(=O)CN1CCN(CP(C)(=O)O)CCN(CP(C)(=O)O)CCN(CP(C)(=O)O)CC1.

What is the InChIKey of [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?

The InChIKey is AJAARLOKEAVFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H54N5O7P3/c1-22(2)16-29(17-23(3)4)24(30)18-25-8-10-26(19-37(5,31)32)12-14-28(21-39(7,35)36)15-13-27(11-9-25)20-38(6,33)34/h22-23H,8-21H2,1-7H3,(H,31,32)(H,33,34)(H,35,36).

What are the key properties of [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid?

[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid has a molecular weight of 617.65 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid is sourced from PubChem (CID 10461495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).