CID 165022819

C42H62GdN9O12S- — CID 165022819

About CID 165022819

CID 165022819 (PubChem CID 165022819) has the molecular formula C42H62GdN9O12S- and a molecular weight of 1074.33 g/mol.

Molecular Properties

• Compound Name: CID 165022819
• PubChem CID: 165022819
• Molecular Formula: C42H62GdN9O12S-
• Molecular Weight: 1074.33 g/mol
• Exact Mass: 1074.35
• IUPAC Name: —
• SMILES: CSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O[C-]3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)C(C)C.[Gd]
• InChI: InChI=1S/C42H62N9O12S.Gd/c1-27(2)31(40(60)43-10-11-51-35(54)19-28(3)41(51)61)20-33(52)32(9-18-64-4)46-42(62)45-30-7-5-29(6-8-30)21-44-34(53)22-49-15-14-47(24-37(55)56)12-13-48(25-38(57)58)16-17-50-26-39(59)63-36(50)23-49;/h5-8,27-28,31-32H,9-26H2,1-4H3,(H,43,60)(H,44,53)(H,55,56)(H,57,58)(H2,45,46,62);/q-1;/t28?,31-,32-;/m0./s1
• InChIKey: VMLFDYOCWFZEFT-GMPAADIPSA-N
• XLogP: -0.27
• TPSA: 267.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.33
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165022819?

The IUPAC name of CID 165022819 (CID 165022819) is not available.

What is the SMILES notation for CID 165022819?

The canonical SMILES for CID 165022819 is CSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O[C-]3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)C(C)C.[Gd].

What is the InChIKey of CID 165022819?

The InChIKey is VMLFDYOCWFZEFT-GMPAADIPSA-N. The full InChI is InChI=1S/C42H62N9O12S.Gd/c1-27(2)31(40(60)43-10-11-51-35(54)19-28(3)41(51)61)20-33(52)32(9-18-64-4)46-42(62)45-30-7-5-29(6-8-30)21-44-34(53)22-49-15-14-47(24-37(55)56)12-13-48(25-38(57)58)16-17-50-26-39(59)63-36(50)23-49;/h5-8,27-28,31-32H,9-26H2,1-4H3,(H,43,60)(H,44,53)(H,55,56)(H,57,58)(H2,45,46,62);/q-1;/t28?,31-,32-;/m0./s1.

What are the key properties of CID 165022819?

CID 165022819 has a molecular weight of 1074.33 g/mol, XLogP of -0.27, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165022819 is sourced from PubChem (CID 165022819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).