[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate

C48H74N6O10P2 — CID 138648986

IUPAC[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate
SMILESCC(C)COP(=O)(OCC(C)C)OCn1c(-c2ccc(-c3nc4ccc(OCCCN(C)C)cc4n3COP(=O)(OCC(C)C)OCC(C)C)cc2)nc2ccc(OCCCN(C)C)cc21
InChIInChI=1S/C48H74N6O10P2/c1-35(2)29-59-65(55,60-30-36(3)4)63-33-53-45-27-41(57-25-13-23-51(9)10)19-21-43(45)49-47(53)39-15-17-40(18-16-39)48-50-44-22-20-42(58-26-14-24-52(11)12)28-46(44)54(48)34-64-66(56,61-31-37(5)6)62-32-38(7)8/h15-22,27-28,35-38H,13-14,23-26,29-34H2,1-12H3
InChIKeyDJGYXGROHHNRMG-UHFFFAOYSA-N
MW957.10 g/mol
LogP11.24
Rot. Bonds30

About [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate

[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate (PubChem CID 138648986) has the molecular formula C48H74N6O10P2 and a molecular weight of 957.10 g/mol. Its IUPAC name is [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate.

Molecular Properties

Compound Name[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate
PubChem CID138648986
Molecular FormulaC48H74N6O10P2
Molecular Weight957.10 g/mol
Exact Mass956.49
IUPAC Name[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate
SMILESCC(C)COP(=O)(OCC(C)C)OCn1c(-c2ccc(-c3nc4ccc(OCCCN(C)C)cc4n3COP(=O)(OCC(C)C)OCC(C)C)cc2)nc2ccc(OCCCN(C)C)cc21
InChIInChI=1S/C48H74N6O10P2/c1-35(2)29-59-65(55,60-30-36(3)4)63-33-53-45-27-41(57-25-13-23-51(9)10)19-21-43(45)49-47(53)39-15-17-40(18-16-39)48-50-44-22-20-42(58-26-14-24-52(11)12)28-46(44)54(48)34-64-66(56,61-31-37(5)6)62-32-38(7)8/h15-22,27-28,35-38H,13-14,23-26,29-34H2,1-12H3
InChIKeyDJGYXGROHHNRMG-UHFFFAOYSA-N
XLogP11.24
TPSA150.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.10
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate?
The IUPAC name of [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate (CID 138648986) is [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate.
What is the SMILES notation for [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate?
The canonical SMILES for [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate is CC(C)COP(=O)(OCC(C)C)OCn1c(-c2ccc(-c3nc4ccc(OCCCN(C)C)cc4n3COP(=O)(OCC(C)C)OCC(C)C)cc2)nc2ccc(OCCCN(C)C)cc21.
What is the InChIKey of [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate?
The InChIKey is DJGYXGROHHNRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N6O10P2/c1-35(2)29-59-65(55,60-30-36(3)4)63-33-53-45-27-41(57-25-13-23-51(9)10)19-21-43(45)49-47(53)39-15-17-40(18-16-39)48-50-44-22-20-42(58-26-14-24-52(11)12)28-46(44)54(48)34-64-66(56,61-31-37(5)6)62-32-38(7)8/h15-22,27-28,35-38H,13-14,23-26,29-34H2,1-12H3.
What are the key properties of [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate?
[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate has a molecular weight of 957.10 g/mol, XLogP of 11.24, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate is sourced from PubChem (CID 138648986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).