sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)

C30H49NaO7STi — CID 173190954

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+) (PubChem CID 173190954) has the molecular formula C30H49NaO7STi and a molecular weight of 624.64 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+).

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)
• PubChem CID: 173190954
• Molecular Formula: C30H49NaO7STi
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.26
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.[C-]1=CC=CC1.[C-]1=CC=CC1.[H-].[Na+].[Ti+2]
• InChI: InChI=1S/C20H38O7S.2C5H5.Na.Ti.H/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;2*1-2-4-5-3-1;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);2*1-3H,4H2;;;/q;2*-1;+1;+2;-1
• InChIKey: SYVMOFABCXOERX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+) (CID 173190954) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+).

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+) is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.[C-]1=CC=CC1.[C-]1=CC=CC1.[H-].[Na+].[Ti+2].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)?

The InChIKey is SYVMOFABCXOERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.2C5H5.Na.Ti.H/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;2*1-2-4-5-3-1;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);2*1-3H,4H2;;;/q;2*-1;+1;+2;-1.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+) has a molecular weight of 624.64 g/mol, XLogP of 3.88, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+) is sourced from PubChem (CID 173190954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).