ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane

C45H102NP — CID 172567295

IUPACethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane
SMILESCC.CC.CC.CC.CCCCCCCCCCCCCCCC(C)CC.CP.[H]/N=C(\CCCCCCC)C(C)/C(=C/CCC)CC
InChIInChI=1S/C19H40.C17H33N.4C2H6.CH5P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2;1-5-8-10-11-12-14-17(18)15(4)16(7-3)13-9-6-2;5*1-2/h19H,4-18H2,1-3H3;13,15,18H,5-12,14H2,1-4H3;4*1-2H3;2H2,1H3/b;16-13+,18-17+;;;;;
InChIKeyXEYLGRWPSIFKSK-FWAYFJFCSA-N
MW688.29 g/mol
LogP18.25
Rot. Bonds26

About ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane

ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane (PubChem CID 172567295) has the molecular formula C45H102NP and a molecular weight of 688.29 g/mol. Its IUPAC name is ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane.

Molecular Properties

Compound Nameethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane
PubChem CID172567295
Molecular FormulaC45H102NP
Molecular Weight688.29 g/mol
Exact Mass687.77
IUPAC Nameethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane
SMILESCC.CC.CC.CC.CCCCCCCCCCCCCCCC(C)CC.CP.[H]/N=C(\CCCCCCC)C(C)/C(=C/CCC)CC
InChIInChI=1S/C19H40.C17H33N.4C2H6.CH5P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2;1-5-8-10-11-12-14-17(18)15(4)16(7-3)13-9-6-2;5*1-2/h19H,4-18H2,1-3H3;13,15,18H,5-12,14H2,1-4H3;4*1-2H3;2H2,1H3/b;16-13+,18-17+;;;;;
InChIKeyXEYLGRWPSIFKSK-FWAYFJFCSA-N
XLogP18.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.29
LogP ≤ 518.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane?
The IUPAC name of ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane (CID 172567295) is ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane.
What is the SMILES notation for ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane?
The canonical SMILES for ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane is CC.CC.CC.CC.CCCCCCCCCCCCCCCC(C)CC.CP.[H]/N=C(\CCCCCCC)C(C)/C(=C/CCC)CC.
What is the InChIKey of ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane?
The InChIKey is XEYLGRWPSIFKSK-FWAYFJFCSA-N. The full InChI is InChI=1S/C19H40.C17H33N.4C2H6.CH5P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2;1-5-8-10-11-12-14-17(18)15(4)16(7-3)13-9-6-2;5*1-2/h19H,4-18H2,1-3H3;13,15,18H,5-12,14H2,1-4H3;4*1-2H3;2H2,1H3/b;16-13+,18-17+;;;;;.
What are the key properties of ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane?
ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane has a molecular weight of 688.29 g/mol, XLogP of 18.25, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-ethyl-6-methyltetradec-4-en-7-imine;3-methyloctadecane;methylphosphane is sourced from PubChem (CID 172567295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).