2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium

C55H99N2O3PS2 — CID 140910818

IUPAC2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium
SMILES[CH2-][N+](C)(C)CCNP(=O)(OCCCCCCCCC(CCCCCCCCC)SCc1ccccc1)OCCCCCCCCC(CCCCCCCCC)SCc1ccccc1
InChIInChI=1S/C55H99N2O3PS2/c1-6-8-10-12-14-20-32-42-54(62-50-52-38-28-26-29-39-52)44-34-22-16-18-24-36-48-59-61(58,56-46-47-57(3,4)5)60-49-37-25-19-17-23-35-45-55(43-33-21-15-13-11-9-7-2)63-51-53-40-30-27-31-41-53/h26-31,38-41,54-55H,3,6-25,32-37,42-51H2,1-2,4-5H3,(H,56,58)
InChIKeyLAZYNRYKLKODRJ-UHFFFAOYSA-N
MW931.52 g/mol
LogP17.93
Rot. Bonds46

About 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium

2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium (PubChem CID 140910818) has the molecular formula C55H99N2O3PS2 and a molecular weight of 931.52 g/mol. Its IUPAC name is 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium.

Molecular Properties

Compound Name2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium
PubChem CID140910818
Molecular FormulaC55H99N2O3PS2
Molecular Weight931.52 g/mol
Exact Mass930.68
IUPAC Name2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium
SMILES[CH2-][N+](C)(C)CCNP(=O)(OCCCCCCCCC(CCCCCCCCC)SCc1ccccc1)OCCCCCCCCC(CCCCCCCCC)SCc1ccccc1
InChIInChI=1S/C55H99N2O3PS2/c1-6-8-10-12-14-20-32-42-54(62-50-52-38-28-26-29-39-52)44-34-22-16-18-24-36-48-59-61(58,56-46-47-57(3,4)5)60-49-37-25-19-17-23-35-45-55(43-33-21-15-13-11-9-7-2)63-51-53-40-30-27-31-41-53/h26-31,38-41,54-55H,3,6-25,32-37,42-51H2,1-2,4-5H3,(H,56,58)
InChIKeyLAZYNRYKLKODRJ-UHFFFAOYSA-N
XLogP17.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.52
LogP ≤ 517.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium
CID 126737815
3-[1-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
CID 126737830
benzyl(octoxy)phosphinic acid
CID 57273466
N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide
CID 71324355
benzyl hexadecyl methyl phosphate
CID 57042032
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium
CID 71567314
N-benzylhydroxylamine;dioctyl hydrogen phosphate
CID 159438550
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
di(tridecoxy)phosphorylbenzene
CID 87531060
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 46183974
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989

Frequently Asked Questions

What is the IUPAC name of 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium?
The IUPAC name of 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium (CID 140910818) is 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium.
What is the SMILES notation for 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium?
The canonical SMILES for 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium is [CH2-][N+](C)(C)CCNP(=O)(OCCCCCCCCC(CCCCCCCCC)SCc1ccccc1)OCCCCCCCCC(CCCCCCCCC)SCc1ccccc1.
What is the InChIKey of 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium?
The InChIKey is LAZYNRYKLKODRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H99N2O3PS2/c1-6-8-10-12-14-20-32-42-54(62-50-52-38-28-26-29-39-52)44-34-22-16-18-24-36-48-59-61(58,56-46-47-57(3,4)5)60-49-37-25-19-17-23-35-45-55(43-33-21-15-13-11-9-7-2)63-51-53-40-30-27-31-41-53/h26-31,38-41,54-55H,3,6-25,32-37,42-51H2,1-2,4-5H3,(H,56,58).
What are the key properties of 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium?
2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium has a molecular weight of 931.52 g/mol, XLogP of 17.93, 46 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium is sourced from PubChem (CID 140910818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).