ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine

C22H36NPS — CID 145024448

IUPACethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine
SMILESC=C/C=C(\C=C/C)P(CCNCCSCCC)c1ccccc1.CC
InChIInChI=1S/C20H30NPS.C2H6/c1-4-10-19(11-5-2)22(20-12-8-7-9-13-20)16-14-21-15-18-23-17-6-3;1-2/h4-5,7-13,21H,1,6,14-18H2,2-3H3;1-2H3/b11-5-,19-10+;
InChIKeyPCBVRRFDYSANJP-QGWJGMEISA-N
MW377.58 g/mol
LogP6.20
Rot. Bonds12

About ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine

ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine (PubChem CID 145024448) has the molecular formula C22H36NPS and a molecular weight of 377.58 g/mol. Its IUPAC name is ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine.

Molecular Properties

Compound Nameethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine
PubChem CID145024448
Molecular FormulaC22H36NPS
Molecular Weight377.58 g/mol
Exact Mass377.23
IUPAC Nameethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine
SMILESC=C/C=C(\C=C/C)P(CCNCCSCCC)c1ccccc1.CC
InChIInChI=1S/C20H30NPS.C2H6/c1-4-10-19(11-5-2)22(20-12-8-7-9-13-20)16-14-21-15-18-23-17-6-3;1-2/h4-5,7-13,21H,1,6,14-18H2,2-3H3;1-2H3/b11-5-,19-10+;
InChIKeyPCBVRRFDYSANJP-QGWJGMEISA-N
XLogP6.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine?
The IUPAC name of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine (CID 145024448) is ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine.
What is the SMILES notation for ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine?
The canonical SMILES for ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine is C=C/C=C(\C=C/C)P(CCNCCSCCC)c1ccccc1.CC.
What is the InChIKey of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine?
The InChIKey is PCBVRRFDYSANJP-QGWJGMEISA-N. The full InChI is InChI=1S/C20H30NPS.C2H6/c1-4-10-19(11-5-2)22(20-12-8-7-9-13-20)16-14-21-15-18-23-17-6-3;1-2/h4-5,7-13,21H,1,6,14-18H2,2-3H3;1-2H3/b11-5-,19-10+;.
What are the key properties of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine?
ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine has a molecular weight of 377.58 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphanyl]-N-(2-propylsulfanylethyl)ethanamine is sourced from PubChem (CID 145024448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).