[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium

C23H36N5O3P4S+ — CID 88895576

IUPAC[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium
SMILESCCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C=O)cc2)cc1)P(N)P(N)PN
InChIInChI=1S/C23H36N5O3P4S/c1-6-22(3,33(25)35(26)32-24)30-20-12-8-18(9-13-20)16-27-28(5)34(36)23(4,7-2)31-21-14-10-19(17-29)11-15-21/h8-17,32H,6-7,24-26H2,1-5H3/q+1/b27-16+
InChIKeyVSMHIWRYDTWFMM-JVWAILMASA-N
MW586.54 g/mol
LogP6.43
Rot. Bonds14

About [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium

[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium (PubChem CID 88895576) has the molecular formula C23H36N5O3P4S+ and a molecular weight of 586.54 g/mol. Its IUPAC name is [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium
PubChem CID88895576
Molecular FormulaC23H36N5O3P4S+
Molecular Weight586.54 g/mol
Exact Mass586.15
IUPAC Name[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium
SMILESCCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C=O)cc2)cc1)P(N)P(N)PN
InChIInChI=1S/C23H36N5O3P4S/c1-6-22(3,33(25)35(26)32-24)30-20-12-8-18(9-13-20)16-27-28(5)34(36)23(4,7-2)31-21-14-10-19(17-29)11-15-21/h8-17,32H,6-7,24-26H2,1-5H3/q+1/b27-16+
InChIKeyVSMHIWRYDTWFMM-JVWAILMASA-N
XLogP6.43
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium?
The IUPAC name of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium (CID 88895576) is [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium.
What is the SMILES notation for [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium?
The canonical SMILES for [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium is CCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C=O)cc2)cc1)P(N)P(N)PN.
What is the InChIKey of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium?
The InChIKey is VSMHIWRYDTWFMM-JVWAILMASA-N. The full InChI is InChI=1S/C23H36N5O3P4S/c1-6-22(3,33(25)35(26)32-24)30-20-12-8-18(9-13-20)16-27-28(5)34(36)23(4,7-2)31-21-14-10-19(17-29)11-15-21/h8-17,32H,6-7,24-26H2,1-5H3/q+1/b27-16+.
What are the key properties of [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium?
[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium has a molecular weight of 586.54 g/mol, XLogP of 6.43, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]butan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-(4-formylphenoxy)butan-2-yl]-sulfanylidenephosphanium is sourced from PubChem (CID 88895576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).