2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium

C38H43GdN7O16S2 — CID 135814555

About 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium

2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium (PubChem CID 135814555) has the molecular formula C38H43GdN7O16S2 and a molecular weight of 1075.18 g/mol. Its IUPAC name is 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium
• PubChem CID: 135814555
• Molecular Formula: C38H43GdN7O16S2
• Molecular Weight: 1075.18 g/mol
• Exact Mass: 1075.14
• IUPAC Name: 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium
• SMILES: Cc1cc(-c2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(O)C=O)CC(=O)O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.[Gd]
• InChI: InChI=1S/C38H43N7O16S2.Gd/c1-21-13-23(3-6-26(21)40-31(47)16-43(17-33(49)50)9-11-45(32(48)20-46)12-10-44(18-34(51)52)19-35(53)54)24-4-7-27(22(2)14-24)41-42-28-8-5-25-29(62(56,57)58)15-30(63(59,60)61)37(39)36(25)38(28)55;/h3-8,13-15,20,32,48,55H,9-12,16-19,39H2,1-2H3,(H,40,47)(H,49,50)(H,51,52)(H,53,54)(H,56,57,58)(H,59,60,61);/b42-41+
• InChIKey: SNJXXDCEWPBGKW-NFJFIIRBSA-N
• XLogP: 1.94
• TPSA: 367.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.18
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium?

The IUPAC name of 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium (CID 135814555) is 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium.

What is the SMILES notation for 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium?

The canonical SMILES for 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium is Cc1cc(-c2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(O)C=O)CC(=O)O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.[Gd].

What is the InChIKey of 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium?

The InChIKey is SNJXXDCEWPBGKW-NFJFIIRBSA-N. The full InChI is InChI=1S/C38H43N7O16S2.Gd/c1-21-13-23(3-6-26(21)40-31(47)16-43(17-33(49)50)9-11-45(32(48)20-46)12-10-44(18-34(51)52)19-35(53)54)24-4-7-27(22(2)14-24)41-42-28-8-5-25-29(62(56,57)58)15-30(63(59,60)61)37(39)36(25)38(28)55;/h3-8,13-15,20,32,48,55H,9-12,16-19,39H2,1-2H3,(H,40,47)(H,49,50)(H,51,52)(H,53,54)(H,56,57,58)(H,59,60,61);/b42-41+;.

What are the key properties of 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium?

2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium has a molecular weight of 1075.18 g/mol, XLogP of 1.94, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium is sourced from PubChem (CID 135814555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).