6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene

C47H68N2O6P2+2 — CID 152881443

IUPAC6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
SMILESCCCCC(CCCC)c1cc(C)c2c(c1)C=[N+]1c3ccccc3[N+]3=Cc4cc(C(CCCOP(=O)(CC)CC)CCCOP(=O)(CC)CC)cc(C)c4OC13O2
InChIInChI=1S/C47H68N2O6P2/c1-9-15-21-37(22-16-10-2)39-29-35(7)45-41(31-39)33-48-43-25-17-18-26-44(43)49-34-42-32-40(30-36(8)46(42)55-47(48,49)54-45)38(23-19-27-52-56(50,11-3)12-4)24-20-28-53-57(51,13-5)14-6/h17-18,25-26,29-34,37-38H,9-16,19-24,27-28H2,1-8H3/q+2
InChIKeyUGMCNJJOEXOHIX-UHFFFAOYSA-N
MW819.02 g/mol
LogP13.02
Rot. Bonds22

About 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene

6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene (PubChem CID 152881443) has the molecular formula C47H68N2O6P2+2 and a molecular weight of 819.02 g/mol. Its IUPAC name is 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene.

Molecular Properties

Compound Name6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
PubChem CID152881443
Molecular FormulaC47H68N2O6P2+2
Molecular Weight819.02 g/mol
Exact Mass818.45
IUPAC Name6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
SMILESCCCCC(CCCC)c1cc(C)c2c(c1)C=[N+]1c3ccccc3[N+]3=Cc4cc(C(CCCOP(=O)(CC)CC)CCCOP(=O)(CC)CC)cc(C)c4OC13O2
InChIInChI=1S/C47H68N2O6P2/c1-9-15-21-37(22-16-10-2)39-29-35(7)45-41(31-39)33-48-43-25-17-18-26-44(43)49-34-42-32-40(30-36(8)46(42)55-47(48,49)54-45)38(23-19-27-52-56(50,11-3)12-4)24-20-28-53-57(51,13-5)14-6/h17-18,25-26,29-34,37-38H,9-16,19-24,27-28H2,1-8H3/q+2
InChIKeyUGMCNJJOEXOHIX-UHFFFAOYSA-N
XLogP13.02
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tributyl-[4-[(11S,16S)-21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl]-7-(tributylazaniumyl)heptyl]azanium
CID 147431643
6,21-bis(4-imidazol-1-ylbutyl)-4,23-dimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 161101320
1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
CID 6425178
1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene
CID 23081741
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370
1,3-bis(diethylphosphoryloxy)propane
CID 23081880
10-phenyltetradecan-5-ylbenzene
CID 22891787
[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium
CID 146747279
(2-methylphenyl)methyl dioctyl phosphate
CID 139795424
2-methylpentyl bis(2-methylphenyl) phosphate
CID 154251425
heptan-3-ylbenzene;methane
CID 159006232
1,3-dimethyl-5-octan-3-ylbenzene
CID 19963892

Frequently Asked Questions

What is the IUPAC name of 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The IUPAC name of 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene (CID 152881443) is 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene.
What is the SMILES notation for 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The canonical SMILES for 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene is CCCCC(CCCC)c1cc(C)c2c(c1)C=[N+]1c3ccccc3[N+]3=Cc4cc(C(CCCOP(=O)(CC)CC)CCCOP(=O)(CC)CC)cc(C)c4OC13O2.
What is the InChIKey of 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The InChIKey is UGMCNJJOEXOHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N2O6P2/c1-9-15-21-37(22-16-10-2)39-29-35(7)45-41(31-39)33-48-43-25-17-18-26-44(43)49-34-42-32-40(30-36(8)46(42)55-47(48,49)54-45)38(23-19-27-52-56(50,11-3)12-4)24-20-28-53-57(51,13-5)14-6/h17-18,25-26,29-34,37-38H,9-16,19-24,27-28H2,1-8H3/q+2.
What are the key properties of 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene has a molecular weight of 819.02 g/mol, XLogP of 13.02, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,7-bis(diethylphosphoryloxy)heptan-4-yl]-4,23-dimethyl-21-nonan-5-yl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene is sourced from PubChem (CID 152881443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).