trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium

C36H96N15P3+6 — CID 101430161

IUPACtrimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium
SMILESC[N+](C)(C)CCCNP1(NCCC[N+](C)(C)C)=NP(NCCC[N+](C)(C)C)(NCCC[N+](C)(C)C)=NP(NCCC[N+](C)(C)C)(NCCC[N+](C)(C)C)=N1
InChIInChI=1S/C36H96N15P3/c1-46(2,3)31-19-25-37-52(38-26-20-32-47(4,5)6)43-53(39-27-21-33-48(7,8)9,40-28-22-34-49(10,11)12)45-54(44-52,41-29-23-35-50(13,14)15)42-30-24-36-51(16,17)18/h37-42H,19-36H2,1-18H3/q+6
InChIKeyBWSPAOLQKCVJJV-UHFFFAOYSA-N
MW832.19 g/mol
LogP3.95
Rot. Bonds30

About trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium

trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium (PubChem CID 101430161) has the molecular formula C36H96N15P3+6 and a molecular weight of 832.19 g/mol. Its IUPAC name is trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium
PubChem CID101430161
Molecular FormulaC36H96N15P3+6
Molecular Weight832.19 g/mol
Exact Mass831.72
IUPAC Nametrimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium
SMILESC[N+](C)(C)CCCNP1(NCCC[N+](C)(C)C)=NP(NCCC[N+](C)(C)C)(NCCC[N+](C)(C)C)=NP(NCCC[N+](C)(C)C)(NCCC[N+](C)(C)C)=N1
InChIInChI=1S/C36H96N15P3/c1-46(2,3)31-19-25-37-52(38-26-20-32-47(4,5)6)43-53(39-27-21-33-48(7,8)9,40-28-22-34-49(10,11)12)45-54(44-52,41-29-23-35-50(13,14)15)42-30-24-36-51(16,17)18/h37-42H,19-36H2,1-18H3/q+6
InChIKeyBWSPAOLQKCVJJV-UHFFFAOYSA-N
XLogP3.95
TPSA109.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.19
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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3-(dodecylamino)propyl-trimethylazanium chloride
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CID 90351711

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium (CID 101430161) is trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium is C[N+](C)(C)CCCNP1(NCCC[N+](C)(C)C)=NP(NCCC[N+](C)(C)C)(NCCC[N+](C)(C)C)=NP(NCCC[N+](C)(C)C)(NCCC[N+](C)(C)C)=N1.
What is the InChIKey of trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium?
The InChIKey is BWSPAOLQKCVJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H96N15P3/c1-46(2,3)31-19-25-37-52(38-26-20-32-47(4,5)6)43-53(39-27-21-33-48(7,8)9,40-28-22-34-49(10,11)12)45-54(44-52,41-29-23-35-50(13,14)15)42-30-24-36-51(16,17)18/h37-42H,19-36H2,1-18H3/q+6.
What are the key properties of trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium?
trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium has a molecular weight of 832.19 g/mol, XLogP of 3.95, 30 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium is sourced from PubChem (CID 101430161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).