N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate

C34H73N2O4P — CID 88777147

IUPACN'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCN.CCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C21H44N2.C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h9-10,23H,2-8,11-22H2,1H3;2-13H2,1H3,(H2,14,15,16)/b10-9-;
InChIKeyXLRGSTKFBYCKEL-KVVVOXFISA-N
MW604.94 g/mol
LogP10.37
Rot. Bonds32

About N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate

N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate (PubChem CID 88777147) has the molecular formula C34H73N2O4P and a molecular weight of 604.94 g/mol. Its IUPAC name is N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate.

Molecular Properties

Compound NameN'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate
PubChem CID88777147
Molecular FormulaC34H73N2O4P
Molecular Weight604.94 g/mol
Exact Mass604.53
IUPAC NameN'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCN.CCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C21H44N2.C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h9-10,23H,2-8,11-22H2,1H3;2-13H2,1H3,(H2,14,15,16)/b10-9-;
InChIKeyXLRGSTKFBYCKEL-KVVVOXFISA-N
XLogP10.37
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.94
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate
CID 88516836
2-(pentylamino)ethyl dihydrogen phosphate
CID 87921283
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
CID 157438661
7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
CID 141312091
2-(3-aminopropylamino)ethyl dihydrogen phosphate
CID 54046186
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
pentatriacontyl dihydrogen phosphate
CID 164897229
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate?
The IUPAC name of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate (CID 88777147) is N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate.
What is the SMILES notation for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate?
The canonical SMILES for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCNCCCN.CCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate?
The InChIKey is XLRGSTKFBYCKEL-KVVVOXFISA-N. The full InChI is InChI=1S/C21H44N2.C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h9-10,23H,2-8,11-22H2,1H3;2-13H2,1H3,(H2,14,15,16)/b10-9-;.
What are the key properties of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate?
N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate has a molecular weight of 604.94 g/mol, XLogP of 10.37, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate is sourced from PubChem (CID 88777147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).