[[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid

C31H40N3O3PS — CID 57182064

IUPAC[[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid
SMILESCC(C)N(C(C)C)N(CC(C#N)OCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)P(O)O
InChIInChI=1S/C31H40N3O3PS/c1-25(2)34(26(3)4)33(38(35)36)24-30(23-32)37-21-14-22-39-31(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25-26,30,35-36H,14,21-22,24H2,1-4H3
InChIKeyBSNJQWNIFZCHMO-UHFFFAOYSA-N
MW565.72 g/mol
LogP6.56
Rot. Bonds15

About [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid

[[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid (PubChem CID 57182064) has the molecular formula C31H40N3O3PS and a molecular weight of 565.72 g/mol. Its IUPAC name is [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid.

Molecular Properties

Compound Name[[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid
PubChem CID57182064
Molecular FormulaC31H40N3O3PS
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC Name[[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid
SMILESCC(C)N(C(C)C)N(CC(C#N)OCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)P(O)O
InChIInChI=1S/C31H40N3O3PS/c1-25(2)34(26(3)4)33(38(35)36)24-30(23-32)37-21-14-22-39-31(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25-26,30,35-36H,14,21-22,24H2,1-4H3
InChIKeyBSNJQWNIFZCHMO-UHFFFAOYSA-N
XLogP6.56
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol
CID 46939497
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
[2-[2-[5,5-bis(phenylmethoxy)pentoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene
CID 58664656
1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
5-tritylsulfanylpentan-1-amine
CID 71533766
3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
CID 170946196
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile
CID 101030359
1-tritylsulfanyldodecan-6-amine
CID 23042213
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
2-tritylsulfanylethanethiol
CID 59035458
(2R,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
CID 15691336

Frequently Asked Questions

What is the IUPAC name of [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid?
The IUPAC name of [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid (CID 57182064) is [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid.
What is the SMILES notation for [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid?
The canonical SMILES for [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid is CC(C)N(C(C)C)N(CC(C#N)OCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)P(O)O.
What is the InChIKey of [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid?
The InChIKey is BSNJQWNIFZCHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N3O3PS/c1-25(2)34(26(3)4)33(38(35)36)24-30(23-32)37-21-14-22-39-31(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25-26,30,35-36H,14,21-22,24H2,1-4H3.
What are the key properties of [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid?
[[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid has a molecular weight of 565.72 g/mol, XLogP of 6.56, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-cyano-2-(3-tritylsulfanylpropoxy)ethyl]-[di(propan-2-yl)amino]amino]phosphonous acid is sourced from PubChem (CID 57182064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).