[3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium

C31H54N3OPS+2 — CID 11862453

IUPAC[3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium
SMILESCO[P@@](=S)(Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C[NH+](C)C)cccc1C[NH+](C)C
InChIInChI=1S/C31H52N3OPS/c1-29(2,3)24-18-25(30(4,5)6)27(26(19-24)31(7,8)9)32-36(37,35-14)28-22(20-33(10)11)16-15-17-23(28)21-34(12)13/h15-19H,20-21H2,1-14H3,(H,32,37)/p+2/t36-/m0/s1
InChIKeyLJYRUUFUPXLWHC-BHVANESWSA-P
MW547.83 g/mol
LogP4.56
Rot. Bonds8

About [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium

[3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium (PubChem CID 11862453) has the molecular formula C31H54N3OPS+2 and a molecular weight of 547.83 g/mol. Its IUPAC name is [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium
PubChem CID11862453
Molecular FormulaC31H54N3OPS+2
Molecular Weight547.83 g/mol
Exact Mass547.37
IUPAC Name[3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium
SMILESCO[P@@](=S)(Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C[NH+](C)C)cccc1C[NH+](C)C
InChIInChI=1S/C31H52N3OPS/c1-29(2,3)24-18-25(30(4,5)6)27(26(19-24)31(7,8)9)32-36(37,35-14)28-22(20-33(10)11)16-15-17-23(28)21-34(12)13/h15-19H,20-21H2,1-14H3,(H,32,37)/p+2/t36-/m0/s1
InChIKeyLJYRUUFUPXLWHC-BHVANESWSA-P
XLogP4.56
TPSA30.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.83
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline
CID 2830102
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
CID 16709454
2,4,6-tritert-butyl-N-[methyl-(2,4,6-tritert-butylanilino)gallanyl]aniline
CID 16690033
5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline
CID 70628951
1-(3-tert-butyl-2-methoxyphenyl)-N-methylmethanamine
CID 57135698
(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium
CID 157112729
(2,4-ditert-butylphenyl)methanamine
CID 174492091
(3,5-ditert-butyl-2-methoxyphenyl)methyl-[2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;(2-methoxy-3-methylphenyl)methyl-[2-[(2-methoxy-3-methylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 158678740
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
N-(4-tert-butylphenyl)-2,6-diethylaniline
CID 176876729
propyl-(2,4,6-tritert-butylphenyl)phosphane
CID 16697508

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium?
The IUPAC name of [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium (CID 11862453) is [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium.
What is the SMILES notation for [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium?
The canonical SMILES for [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium is CO[P@@](=S)(Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C[NH+](C)C)cccc1C[NH+](C)C.
What is the InChIKey of [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium?
The InChIKey is LJYRUUFUPXLWHC-BHVANESWSA-P. The full InChI is InChI=1S/C31H52N3OPS/c1-29(2,3)24-18-25(30(4,5)6)27(26(19-24)31(7,8)9)32-36(37,35-14)28-22(20-33(10)11)16-15-17-23(28)21-34(12)13/h15-19H,20-21H2,1-14H3,(H,32,37)/p+2/t36-/m0/s1.
What are the key properties of [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium?
[3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium has a molecular weight of 547.83 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium is sourced from PubChem (CID 11862453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).