1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione

C57H70N2O11S4 — CID 160523799

About 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione

1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione (PubChem CID 160523799) has the molecular formula C57H70N2O11S4 and a molecular weight of 1087.46 g/mol. Its IUPAC name is 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione.

Molecular Properties

• Compound Name: 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione
• PubChem CID: 160523799
• Molecular Formula: C57H70N2O11S4
• Molecular Weight: 1087.46 g/mol
• Exact Mass: 1086.39
• IUPAC Name: 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione
• SMILES: CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC2CSC(=S)O2)cc1)c1ccc(OCC2CSC(=S)O2)cc1.CC(N)COCC(C)N.O=C(O)c1ccccc1
• InChI: InChI=1S/C23H24O4S4.C21H24O4.C7H6O2.C6H16N2O/c1-23(2,15-3-7-17(8-4-15)24-11-19-13-30-21(28)26-19)16-5-9-18(10-6-16)25-12-20-14-31-22(29)27-20;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;8-7(9)6-4-2-1-3-5-6;1-5(7)3-9-4-6(2)8/h3-10,19-20H,11-14H2,1-2H3;3-10,19-20H,11-14H2,1-2H3;1-5H,(H,8,9);5-6H,3-4,7-8H2,1-2H3
• InChIKey: QUQBASLUEYSSRU-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 179.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.46
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?

The IUPAC name of 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione (CID 160523799) is 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione.

What is the SMILES notation for 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?

The canonical SMILES for 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione is CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC2CSC(=S)O2)cc1)c1ccc(OCC2CSC(=S)O2)cc1.CC(N)COCC(C)N.O=C(O)c1ccccc1.

What is the InChIKey of 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?

The InChIKey is QUQBASLUEYSSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S4.C21H24O4.C7H6O2.C6H16N2O/c1-23(2,15-3-7-17(8-4-15)24-11-19-13-30-21(28)26-19)16-5-9-18(10-6-16)25-12-20-14-31-22(29)27-20;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;8-7(9)6-4-2-1-3-5-6;1-5(7)3-9-4-6(2)8/h3-10,19-20H,11-14H2,1-2H3;3-10,19-20H,11-14H2,1-2H3;1-5H,(H,8,9);5-6H,3-4,7-8H2,1-2H3.

What are the key properties of 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?

1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione has a molecular weight of 1087.46 g/mol, XLogP of 10.25, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 160523799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).