acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)

C50H69GdN5O13 — CID 59981811

About acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)

acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+) (PubChem CID 59981811) has the molecular formula C50H69GdN5O13 and a molecular weight of 1105.37 g/mol. Its IUPAC name is acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+).

Molecular Properties

• Compound Name: acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)
• PubChem CID: 59981811
• Molecular Formula: C50H69GdN5O13
• Molecular Weight: 1105.37 g/mol
• Exact Mass: 1105.41
• IUPAC Name: acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)
• SMILES: CC(=O)O.CCc1c(CC)c2[n-]c1cc1nc(cnc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc3ncc3[n-]c(c(CCCO)c3C)c2=O)C(C)=C1CCCO.[Gd+2]
• InChI: InChI=1S/C48H66N5O11.C2H4O2.Gd/c1-7-34-35(8-2)46-48(56)47-37(12-10-14-55)33(4)43(53-47)31-50-41-29-45(64-26-24-62-22-20-60-18-16-58-6)44(63-25-23-61-21-19-59-17-15-57-5)28-40(41)49-30-42-32(3)36(11-9-13-54)39(51-42)27-38(34)52-46;1-2(3)4;/h27-31,54-55H,7-26H2,1-6H3,(H-,49,50,51,52,53,56);1H3,(H,3,4);/q-1;;+2/p-1
• InChIKey: BUKOMXARAPFIEO-UHFFFAOYSA-M
• XLogP: 5.44
• TPSA: 235.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.37
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)?

The IUPAC name of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+) (CID 59981811) is acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+).

What is the SMILES notation for acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)?

The canonical SMILES for acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+) is CC(=O)O.CCc1c(CC)c2[n-]c1cc1nc(cnc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc3ncc3[n-]c(c(CCCO)c3C)c2=O)C(C)=C1CCCO.[Gd+2].

What is the InChIKey of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)?

The InChIKey is BUKOMXARAPFIEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H66N5O11.C2H4O2.Gd/c1-7-34-35(8-2)46-48(56)47-37(12-10-14-55)33(4)43(53-47)31-50-41-29-45(64-26-24-62-22-20-60-18-16-58-6)44(63-25-23-61-21-19-59-17-15-57-5)28-40(41)49-30-42-32(3)36(11-9-13-54)39(51-42)27-38(34)52-46;1-2(3)4;/h27-31,54-55H,7-26H2,1-6H3,(H-,49,50,51,52,53,56);1H3,(H,3,4);/q-1;;+2/p-1.

What are the key properties of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)?

acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+) has a molecular weight of 1105.37 g/mol, XLogP of 5.44, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+) is sourced from PubChem (CID 59981811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).