1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium

C20H48N3O5SY- — CID 169233810

About 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium

1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium (PubChem CID 169233810) has the molecular formula C20H48N3O5SY- and a molecular weight of 531.59 g/mol. Its IUPAC name is 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium.

Molecular Properties

• Compound Name: 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium
• PubChem CID: 169233810
• Molecular Formula: C20H48N3O5SY-
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium
• SMILES: CC.CC.COCCOCCCN(C)CCCN(C)C(=O)N(CCO)CCO.[SH-].[Y]
• InChI: InChI=1S/C16H35N3O5.2C2H6.H2S.Y/c1-17(7-5-13-24-15-14-23-3)6-4-8-18(2)16(22)19(9-11-20)10-12-21;2*1-2;;/h20-21H,4-15H2,1-3H3;2*1-2H3;1H2;/p-1
• InChIKey: JTEYOEVAPNXTRH-UHFFFAOYSA-M
• XLogP: 1.48
• TPSA: 85.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium?

The IUPAC name of 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium (CID 169233810) is 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium.

What is the SMILES notation for 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium?

The canonical SMILES for 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium is CC.CC.COCCOCCCN(C)CCCN(C)C(=O)N(CCO)CCO.[SH-].[Y].

What is the InChIKey of 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium?

The InChIKey is JTEYOEVAPNXTRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35N3O5.2C2H6.H2S.Y/c1-17(7-5-13-24-15-14-23-3)6-4-8-18(2)16(22)19(9-11-20)10-12-21;2*1-2;;/h20-21H,4-15H2,1-3H3;2*1-2H3;1H2;/p-1.

What are the key properties of 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium?

1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium has a molecular weight of 531.59 g/mol, XLogP of 1.48, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(2-hydroxyethyl)-3-[3-[3-(2-methoxyethoxy)propyl-methylamino]propyl]-3-methylurea;ethane;sulfanide;yttrium is sourced from PubChem (CID 169233810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).