(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine

C42H86NO3P — CID 5383989

IUPAC(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCNP(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C42H86NO3P/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-47(44,45-41-38-35-32-29-20-17-14-11-8-5-2)46-42-39-36-33-30-21-18-15-12-9-6-3/h23-24H,4-22,25-42H2,1-3H3,(H,43,44)/b24-23-
InChIKeyAXCNLCYRMUCLJR-VHXPQNKSSA-N
MW684.13 g/mol
LogP15.60
Rot. Bonds41

About (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine

(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine (PubChem CID 5383989) has the molecular formula C42H86NO3P and a molecular weight of 684.13 g/mol. Its IUPAC name is (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine.

Molecular Properties

Compound Name(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
PubChem CID5383989
Molecular FormulaC42H86NO3P
Molecular Weight684.13 g/mol
Exact Mass683.63
IUPAC Name(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCNP(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C42H86NO3P/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-47(44,45-41-38-35-32-29-20-17-14-11-8-5-2)46-42-39-36-33-30-21-18-15-12-9-6-3/h23-24H,4-22,25-42H2,1-3H3,(H,43,44)/b24-23-
InChIKeyAXCNLCYRMUCLJR-VHXPQNKSSA-N
XLogP15.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.13
LogP ≤ 515.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide
CID 10485818
N-diethoxyphosphorylhexadecan-1-amine
CID 22003017
N-didecoxyphosphoryl-N',N'-dimethylpropane-1,3-diamine
CID 169075508
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 46183974
(Z)-1-[ethenyl-[(Z)-octadec-9-enoxy]phosphoryl]oxyoctadec-9-ene
CID 10746277
N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate
CID 88777147
ditert-butyl [(E)-octadec-9-enyl] phosphate
CID 87076842
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162

Frequently Asked Questions

What is the IUPAC name of (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine?
The IUPAC name of (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine (CID 5383989) is (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine.
What is the SMILES notation for (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine?
The canonical SMILES for (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine is CCCCCCCC/C=C\CCCCCCCCNP(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine?
The InChIKey is AXCNLCYRMUCLJR-VHXPQNKSSA-N. The full InChI is InChI=1S/C42H86NO3P/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-47(44,45-41-38-35-32-29-20-17-14-11-8-5-2)46-42-39-36-33-30-21-18-15-12-9-6-3/h23-24H,4-22,25-42H2,1-3H3,(H,43,44)/b24-23-.
What are the key properties of (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine?
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine has a molecular weight of 684.13 g/mol, XLogP of 15.60, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine is sourced from PubChem (CID 5383989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).