bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine

C34H72NO4P — CID 3034854

IUPACbis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCCCCCC=CCCCCCCCCN
InChIInChI=1S/C18H37N.C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h9-10H,2-8,11-19H2,1H3;15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyIXJZJRRYKPCXHG-UHFFFAOYSA-N
MW589.93 g/mol
LogP11.54
Rot. Bonds29

About bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine

bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine (PubChem CID 3034854) has the molecular formula C34H72NO4P and a molecular weight of 589.93 g/mol. Its IUPAC name is bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine.

Molecular Properties

Compound Namebis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine
PubChem CID3034854
Molecular FormulaC34H72NO4P
Molecular Weight589.93 g/mol
Exact Mass589.52
IUPAC Namebis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCCCCCC=CCCCCCCCCN
InChIInChI=1S/C18H37N.C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h9-10H,2-8,11-19H2,1H3;15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyIXJZJRRYKPCXHG-UHFFFAOYSA-N
XLogP11.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 511.54
H-Bond Donors ≤ 52
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'}

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Related Compounds

azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
CID 90676516
5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate
CID 56980622
2-ethylhexyl octadec-2-enoate
CID 91463457
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
CID 87184341
CID 87184341
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate
CID 75957863
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate
CID 134761573
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate
CID 138216444
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate
CID 138245089
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate
CID 134747159

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine?
The IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine (CID 3034854) is bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine.
What is the SMILES notation for bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine?
The canonical SMILES for bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine is CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCCCCCC=CCCCCCCCCN.
What is the InChIKey of bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine?
The InChIKey is IXJZJRRYKPCXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N.C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h9-10H,2-8,11-19H2,1H3;15-16H,5-14H2,1-4H3,(H,17,18).
What are the key properties of bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine?
bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine has a molecular weight of 589.93 g/mol, XLogP of 11.54, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine is sourced from PubChem (CID 3034854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).