sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride

C53H70BrCl2NaO10 — CID 157242215

About sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride

sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride (PubChem CID 157242215) has the molecular formula C53H70BrCl2NaO10 and a molecular weight of 1040.93 g/mol. Its IUPAC name is sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride.

Molecular Properties

• Compound Name: sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride
• PubChem CID: 157242215
• Molecular Formula: C53H70BrCl2NaO10
• Molecular Weight: 1040.93 g/mol
• Exact Mass: 1038.34
• IUPAC Name: sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride
• SMILES: C#CCBr.C#CCOCOCCOCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCCOCCOCCO)cc1.[H-].[Na+]
• InChI: InChI=1S/C26H33ClO5.C24H33ClO5.C3H3Br.Na.H/c1-4-15-29-21-30-18-17-28-19-20-32-25-12-8-23(9-13-25)26(2,3)22-6-10-24(11-7-22)31-16-5-14-27;1-24(2,20-4-8-22(9-5-20)29-14-3-12-25)21-6-10-23(11-7-21)30-19-18-28-17-16-27-15-13-26;1-2-3-4;;/h1,6-13H,5,14-21H2,2-3H3;4-11,26H,3,12-19H2,1-2H3;1H,3H2;;/q;;;+1;-1
• InChIKey: UNAYWFRHJWAGPR-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.93
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride?

The IUPAC name of sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride (CID 157242215) is sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride.

What is the SMILES notation for sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride?

The canonical SMILES for sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride is C#CCBr.C#CCOCOCCOCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCCOCCOCCO)cc1.[H-].[Na+].

What is the InChIKey of sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride?

The InChIKey is UNAYWFRHJWAGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO5.C24H33ClO5.C3H3Br.Na.H/c1-4-15-29-21-30-18-17-28-19-20-32-25-12-8-23(9-13-25)26(2,3)22-6-10-24(11-7-22)31-16-5-14-27;1-24(2,20-4-8-22(9-5-20)29-14-3-12-25)21-6-10-23(11-7-21)30-19-18-28-17-16-27-15-13-26;1-2-3-4;;/h1,6-13H,5,14-21H2,2-3H3;4-11,26H,3,12-19H2,1-2H3;1H,3H2;;/q;;;+1;-1.

What are the key properties of sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride?

sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride has a molecular weight of 1040.93 g/mol, XLogP of 7.59, 31 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromoprop-1-yne;2-[2-[2-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol;1-(3-chloropropoxy)-4-[2-[4-[2-[2-(prop-2-ynoxymethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]benzene;hydride is sourced from PubChem (CID 157242215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).