3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

C27H40N2O3PS+ — CID 91587240

About 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (PubChem CID 91587240) has the molecular formula C27H40N2O3PS+ and a molecular weight of 503.67 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
• PubChem CID: 91587240
• Molecular Formula: C27H40N2O3PS+
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
• SMILES: CCCC(CC)(Oc1ccc(C(C)O)cc1)[P+](=S)N(C)N=Cc1ccc(OC(C)(C)CC)cc1
• InChI: InChI=1S/C27H40N2O3PS/c1-8-19-27(10-3,32-25-17-13-23(14-18-25)21(4)30)33(34)29(7)28-20-22-11-15-24(16-12-22)31-26(5,6)9-2/h11-18,20-21,30H,8-10,19H2,1-7H3/q+1
• InChIKey: KCAXRMCIJPOAMR-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

The IUPAC name of 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (CID 91587240) is 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.

What is the SMILES notation for 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

The canonical SMILES for 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is CCCC(CC)(Oc1ccc(C(C)O)cc1)[P+](=S)N(C)N=Cc1ccc(OC(C)(C)CC)cc1.

What is the InChIKey of 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

The InChIKey is KCAXRMCIJPOAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3PS/c1-8-19-27(10-3,32-25-17-13-23(14-18-25)21(4)30)33(34)29(7)28-20-22-11-15-24(16-12-22)31-26(5,6)9-2/h11-18,20-21,30H,8-10,19H2,1-7H3/q+1.

What are the key properties of 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium has a molecular weight of 503.67 g/mol, XLogP of 7.42, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is sourced from PubChem (CID 91587240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).