[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium

C36H54N7O4P5S2+2 — CID 88895581

IUPAC[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
SMILESCCCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc2ccc(/C=N/N(C)[P+](=S)C(C)(C)Oc3ccc(C=O)cc3)cc2)cc1)P(N)P(N)PN
InChIInChI=1S/C36H54N7O4P5S2/c1-9-23-35(5,49(38)52(39)48-37)46-32-17-11-29(12-18-32)26-41-43(8)51(54)36(6,24-10-2)47-33-19-13-28(14-20-33)25-40-42(7)50(53)34(3,4)45-31-21-15-30(27-44)16-22-31/h11-22,25-27,48H,9-10,23-24,37-39H2,1-8H3/q+2/b40-25+,41-26+
InChIKeyHYVPYFRJMOFKGH-QHTJZBTGSA-N
MW867.88 g/mol
LogP10.15
Rot. Bonds22

About [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium

[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium (PubChem CID 88895581) has the molecular formula C36H54N7O4P5S2+2 and a molecular weight of 867.88 g/mol. Its IUPAC name is [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
PubChem CID88895581
Molecular FormulaC36H54N7O4P5S2+2
Molecular Weight867.88 g/mol
Exact Mass867.24
IUPAC Name[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
SMILESCCCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc2ccc(/C=N/N(C)[P+](=S)C(C)(C)Oc3ccc(C=O)cc3)cc2)cc1)P(N)P(N)PN
InChIInChI=1S/C36H54N7O4P5S2/c1-9-23-35(5,49(38)52(39)48-37)46-32-17-11-29(12-18-32)26-41-43(8)51(54)36(6,24-10-2)47-33-19-13-28(14-20-33)25-40-42(7)50(53)34(3,4)45-31-21-15-30(27-44)16-22-31/h11-22,25-27,48H,9-10,23-24,37-39H2,1-8H3/q+2/b40-25+,41-26+
InChIKeyHYVPYFRJMOFKGH-QHTJZBTGSA-N
XLogP10.15
TPSA154.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.88
LogP ≤ 510.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
The IUPAC name of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium (CID 88895581) is [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium.
What is the SMILES notation for [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
The canonical SMILES for [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium is CCCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc2ccc(/C=N/N(C)[P+](=S)C(C)(C)Oc3ccc(C=O)cc3)cc2)cc1)P(N)P(N)PN.
What is the InChIKey of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
The InChIKey is HYVPYFRJMOFKGH-QHTJZBTGSA-N. The full InChI is InChI=1S/C36H54N7O4P5S2/c1-9-23-35(5,49(38)52(39)48-37)46-32-17-11-29(12-18-32)26-41-43(8)51(54)36(6,24-10-2)47-33-19-13-28(14-20-33)25-40-42(7)50(53)34(3,4)45-31-21-15-30(27-44)16-22-31/h11-22,25-27,48H,9-10,23-24,37-39H2,1-8H3/q+2/b40-25+,41-26+.
What are the key properties of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium has a molecular weight of 867.88 g/mol, XLogP of 10.15, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium is sourced from PubChem (CID 88895581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).