bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium

C46H64N2O13PS2+ — CID 87635083

IUPACbis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(NS(C)(=O)=O)c2)c(C)c1)O[P+](=O)OC(CC)(CC)Oc1cc(C)c(Cc2ccc(OCOC)c(NS(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C46H64N2O13PS2/c1-13-45(14-2,58-37-21-31(5)39(32(6)22-37)25-35-17-19-43(56-29-54-9)41(27-35)47-63(11,50)51)60-62(49)61-46(15-3,16-4)59-38-23-33(7)40(34(8)24-38)26-36-18-20-44(57-30-55-10)42(28-36)48-64(12,52)53/h17-24,27-28,47-48H,13-16,25-26,29-30H2,1-12H3/q+1
InChIKeyMAEBSAKMXGMMAC-UHFFFAOYSA-N
MW948.13 g/mol
LogP9.99
Rot. Bonds26

About bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium

bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium (PubChem CID 87635083) has the molecular formula C46H64N2O13PS2+ and a molecular weight of 948.13 g/mol. Its IUPAC name is bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium
PubChem CID87635083
Molecular FormulaC46H64N2O13PS2+
Molecular Weight948.13 g/mol
Exact Mass947.36
IUPAC Namebis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(NS(C)(=O)=O)c2)c(C)c1)O[P+](=O)OC(CC)(CC)Oc1cc(C)c(Cc2ccc(OCOC)c(NS(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C46H64N2O13PS2/c1-13-45(14-2,58-37-21-31(5)39(32(6)22-37)25-35-17-19-43(56-29-54-9)41(27-35)47-63(11,50)51)60-62(49)61-46(15-3,16-4)59-38-23-33(7)40(34(8)24-38)26-36-18-20-44(57-30-55-10)42(28-36)48-64(12,52)53/h17-24,27-28,47-48H,13-16,25-26,29-30H2,1-12H3/q+1
InChIKeyMAEBSAKMXGMMAC-UHFFFAOYSA-N
XLogP9.99
TPSA183.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.13
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium?
The IUPAC name of bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium (CID 87635083) is bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium.
What is the SMILES notation for bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium?
The canonical SMILES for bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium is CCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(NS(C)(=O)=O)c2)c(C)c1)O[P+](=O)OC(CC)(CC)Oc1cc(C)c(Cc2ccc(OCOC)c(NS(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium?
The InChIKey is MAEBSAKMXGMMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2O13PS2/c1-13-45(14-2,58-37-21-31(5)39(32(6)22-37)25-35-17-19-43(56-29-54-9)41(27-35)47-63(11,50)51)60-62(49)61-46(15-3,16-4)59-38-23-33(7)40(34(8)24-38)26-36-18-20-44(57-30-55-10)42(28-36)48-64(12,52)53/h17-24,27-28,47-48H,13-16,25-26,29-30H2,1-12H3/q+1.
What are the key properties of bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium?
bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium has a molecular weight of 948.13 g/mol, XLogP of 9.99, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium is sourced from PubChem (CID 87635083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).