2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C61H112N6O11 — CID 11965609

About 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 11965609) has the molecular formula C61H112N6O11 and a molecular weight of 1105.60 g/mol. Its IUPAC name is 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• PubChem CID: 11965609
• Molecular Formula: C61H112N6O11
• Molecular Weight: 1105.60 g/mol
• Exact Mass: 1104.84
• IUPAC Name: 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OCC(CN(C)CCCCCCN(C)C(=O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1)OC(=O)CCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C61H112N6O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-37-60(75)77-54-55(78-61(76)38-32-28-26-24-22-20-18-16-14-12-10-8-6-2)49-62(3)39-33-29-30-34-40-63(4)56(68)50-64-41-35-42-66(52-58(71)72)47-48-67(53-59(73)74)44-36-43-65(46-45-64)51-57(69)70/h15-18,55H,5-14,19-54H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)/b17-15+,18-16+
• InChIKey: TWUOGQUNHKTSMJ-YTEMWHBBSA-N
• XLogP: 10.16
• TPSA: 201.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.60
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The IUPAC name of 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 11965609) is 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

What is the SMILES notation for 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The canonical SMILES for 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is CCCCCC/C=C/CCCCCCCC(=O)OCC(CN(C)CCCCCCN(C)C(=O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1)OC(=O)CCCCCCC/C=C/CCCCCC.

What is the InChIKey of 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The InChIKey is TWUOGQUNHKTSMJ-YTEMWHBBSA-N. The full InChI is InChI=1S/C61H112N6O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-37-60(75)77-54-55(78-61(76)38-32-28-26-24-22-20-18-16-14-12-10-8-6-2)49-62(3)39-33-29-30-34-40-63(4)56(68)50-64-41-35-42-66(52-58(71)72)47-48-67(53-59(73)74)44-36-43-65(46-45-64)51-57(69)70/h15-18,55H,5-14,19-54H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)/b17-15+,18-16+.

What are the key properties of 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 1105.60 g/mol, XLogP of 10.16, 46 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[2-[6-[2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl-methylamino]hexyl-methylamino]-2-oxoethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 11965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).