2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate

C37H78NO7P — CID 88516836

IUPAC2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCNCC(O)O.CCCCCCCCCCCCCCOCCOP(=O)(O)O
InChIInChI=1S/C21H43NO2.C16H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21-22(17,18)19/h9-10,21-24H,2-8,11-20H2,1H3;2-16H2,1H3,(H2,17,18,19)/b10-9-;
InChIKeyQZDHUHKOLCHQKJ-KVVVOXFISA-N
MW680.01 g/mol
LogP10.13
Rot. Bonds36

About 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate

2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate (PubChem CID 88516836) has the molecular formula C37H78NO7P and a molecular weight of 680.01 g/mol. Its IUPAC name is 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate
PubChem CID88516836
Molecular FormulaC37H78NO7P
Molecular Weight680.01 g/mol
Exact Mass679.55
IUPAC Name2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCNCC(O)O.CCCCCCCCCCCCCCOCCOP(=O)(O)O
InChIInChI=1S/C21H43NO2.C16H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21-22(17,18)19/h9-10,21-24H,2-8,11-20H2,1H3;2-16H2,1H3,(H2,17,18,19)/b10-9-;
InChIKeyQZDHUHKOLCHQKJ-KVVVOXFISA-N
XLogP10.13
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.01
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
CID 134360654
N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate
CID 88777147
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
3-(octadec-9-enylamino)propane-1,2-diol
CID 76749826
2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine
CID 88888828
2-(pentylamino)ethyl dihydrogen phosphate
CID 87921283
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate?
The IUPAC name of 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate (CID 88516836) is 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate?
The canonical SMILES for 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCNCC(O)O.CCCCCCCCCCCCCCOCCOP(=O)(O)O.
What is the InChIKey of 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate?
The InChIKey is QZDHUHKOLCHQKJ-KVVVOXFISA-N. The full InChI is InChI=1S/C21H43NO2.C16H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21-22(17,18)19/h9-10,21-24H,2-8,11-20H2,1H3;2-16H2,1H3,(H2,17,18,19)/b10-9-;.
What are the key properties of 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate?
2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate has a molecular weight of 680.01 g/mol, XLogP of 10.13, 36 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate is sourced from PubChem (CID 88516836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).