bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium

C52H62Cl2N2O9P+ — CID 90181604

IUPACbis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCO[P+](=O)OCCCNCc3ccc(OCCCc4ccc(OC(C)C)c(Cl)c4)c(-c4ccoc4)c3)cc2-c2ccoc2)cc1Cl
InChIInChI=1S/C52H62Cl2N2O9P/c1-37(2)64-51-17-11-39(31-47(51)53)9-5-23-60-49-15-13-41(29-45(49)43-19-27-58-35-43)33-55-21-7-25-62-66(57)63-26-8-22-56-34-42-14-16-50(46(30-42)44-20-28-59-36-44)61-24-6-10-40-12-18-52(48(54)32-40)65-38(3)4/h11-20,27-32,35-38,55-56H,5-10,21-26,33-34H2,1-4H3/q+1
InChIKeyBOWRKIJNQGFQBQ-UHFFFAOYSA-N
MW960.95 g/mol
LogP13.46
Rot. Bonds30

About bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium

bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium (PubChem CID 90181604) has the molecular formula C52H62Cl2N2O9P+ and a molecular weight of 960.95 g/mol. Its IUPAC name is bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium
PubChem CID90181604
Molecular FormulaC52H62Cl2N2O9P+
Molecular Weight960.95 g/mol
Exact Mass959.36
IUPAC Namebis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCO[P+](=O)OCCCNCc3ccc(OCCCc4ccc(OC(C)C)c(Cl)c4)c(-c4ccoc4)c3)cc2-c2ccoc2)cc1Cl
InChIInChI=1S/C52H62Cl2N2O9P/c1-37(2)64-51-17-11-39(31-47(51)53)9-5-23-60-49-15-13-41(29-45(49)43-19-27-58-35-43)33-55-21-7-25-62-66(57)63-26-8-22-56-34-42-14-16-50(46(30-42)44-20-28-59-36-44)61-24-6-10-40-12-18-52(48(54)32-40)65-38(3)4/h11-20,27-32,35-38,55-56H,5-10,21-26,33-34H2,1-4H3/q+1
InChIKeyBOWRKIJNQGFQBQ-UHFFFAOYSA-N
XLogP13.46
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.95
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium?
The IUPAC name of bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium (CID 90181604) is bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium?
The canonical SMILES for bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium is CC(C)Oc1ccc(CCCOc2ccc(CNCCCO[P+](=O)OCCCNCc3ccc(OCCCc4ccc(OC(C)C)c(Cl)c4)c(-c4ccoc4)c3)cc2-c2ccoc2)cc1Cl.
What is the InChIKey of bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium?
The InChIKey is BOWRKIJNQGFQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62Cl2N2O9P/c1-37(2)64-51-17-11-39(31-47(51)53)9-5-23-60-49-15-13-41(29-45(49)43-19-27-58-35-43)33-55-21-7-25-62-66(57)63-26-8-22-56-34-42-14-16-50(46(30-42)44-20-28-59-36-44)61-24-6-10-40-12-18-52(48(54)32-40)65-38(3)4/h11-20,27-32,35-38,55-56H,5-10,21-26,33-34H2,1-4H3/q+1.
What are the key properties of bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium?
bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium has a molecular weight of 960.95 g/mol, XLogP of 13.46, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium is sourced from PubChem (CID 90181604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).