N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine

C32H37NP2S — CID 102588137

IUPACN,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine
SMILESCCCCCCSCCN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37NP2S/c1-2-3-4-17-27-36-28-26-33(34(29-18-9-5-10-19-29)30-20-11-6-12-21-30)35(31-22-13-7-14-23-31)32-24-15-8-16-25-32/h5-16,18-25H,2-4,17,26-28H2,1H3
InChIKeyRKIPKQUYSWXALP-UHFFFAOYSA-N
MW529.67 g/mol
LogP7.70
Rot. Bonds14

About N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine

N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine (PubChem CID 102588137) has the molecular formula C32H37NP2S and a molecular weight of 529.67 g/mol. Its IUPAC name is N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine.

Molecular Properties

Compound NameN,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine
PubChem CID102588137
Molecular FormulaC32H37NP2S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC NameN,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine
SMILESCCCCCCSCCN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37NP2S/c1-2-3-4-17-27-36-28-26-33(34(29-18-9-5-10-19-29)30-20-11-6-12-21-30)35(31-22-13-7-14-23-31)32-24-15-8-16-25-32/h5-16,18-25H,2-4,17,26-28H2,1H3
InChIKeyRKIPKQUYSWXALP-UHFFFAOYSA-N
XLogP7.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(diphenylphosphanyl)hexan-1-amine
CID 88592099
N-[chloro(phenyl)phosphanyl]-N-diphenylphosphanylbutan-1-amine
CID 118967803
1-nonylsulfanyldodecane
CID 87077738
1-hexylsulfanylicosane
CID 87077585
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine?
The IUPAC name of N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine (CID 102588137) is N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine.
What is the SMILES notation for N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine?
The canonical SMILES for N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine is CCCCCCSCCN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine?
The InChIKey is RKIPKQUYSWXALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NP2S/c1-2-3-4-17-27-36-28-26-33(34(29-18-9-5-10-19-29)30-20-11-6-12-21-30)35(31-22-13-7-14-23-31)32-24-15-8-16-25-32/h5-16,18-25H,2-4,17,26-28H2,1H3.
What are the key properties of N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine?
N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine has a molecular weight of 529.67 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(diphenylphosphanyl)-2-hexylsulfanylethanamine is sourced from PubChem (CID 102588137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).