1-(dioctylamino)nonyl nonyl hydrogen phosphate

C34H72NO4P — CID 170336245

IUPAC1-(dioctylamino)nonyl nonyl hydrogen phosphate
SMILESCCCCCCCCCOP(=O)(O)OC(CCCCCCCC)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C34H72NO4P/c1-5-9-13-17-21-25-29-33-38-40(36,37)39-34(30-26-22-18-14-10-6-2)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h34H,5-33H2,1-4H3,(H,36,37)
InChIKeyXDMMNXAPHYUMRE-UHFFFAOYSA-N
MW589.93 g/mol
LogP11.97
Rot. Bonds33

About 1-(dioctylamino)nonyl nonyl hydrogen phosphate

1-(dioctylamino)nonyl nonyl hydrogen phosphate (PubChem CID 170336245) has the molecular formula C34H72NO4P and a molecular weight of 589.93 g/mol. Its IUPAC name is 1-(dioctylamino)nonyl nonyl hydrogen phosphate.

Molecular Properties

Compound Name1-(dioctylamino)nonyl nonyl hydrogen phosphate
PubChem CID170336245
Molecular FormulaC34H72NO4P
Molecular Weight589.93 g/mol
Exact Mass589.52
IUPAC Name1-(dioctylamino)nonyl nonyl hydrogen phosphate
SMILESCCCCCCCCCOP(=O)(O)OC(CCCCCCCC)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C34H72NO4P/c1-5-9-13-17-21-25-29-33-38-40(36,37)39-34(30-26-22-18-14-10-6-2)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h34H,5-33H2,1-4H3,(H,36,37)
InChIKeyXDMMNXAPHYUMRE-UHFFFAOYSA-N
XLogP11.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(didecylamino)octyl undecyl hydrogen phosphate
CID 170336199
1-(didecylamino)heptyl octyl hydrogen phosphate
CID 170336134
1-(dioctylamino)octyl octyl hydrogen phosphate
CID 170336085
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501

Frequently Asked Questions

What is the IUPAC name of 1-(dioctylamino)nonyl nonyl hydrogen phosphate?
The IUPAC name of 1-(dioctylamino)nonyl nonyl hydrogen phosphate (CID 170336245) is 1-(dioctylamino)nonyl nonyl hydrogen phosphate.
What is the SMILES notation for 1-(dioctylamino)nonyl nonyl hydrogen phosphate?
The canonical SMILES for 1-(dioctylamino)nonyl nonyl hydrogen phosphate is CCCCCCCCCOP(=O)(O)OC(CCCCCCCC)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1-(dioctylamino)nonyl nonyl hydrogen phosphate?
The InChIKey is XDMMNXAPHYUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72NO4P/c1-5-9-13-17-21-25-29-33-38-40(36,37)39-34(30-26-22-18-14-10-6-2)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h34H,5-33H2,1-4H3,(H,36,37).
What are the key properties of 1-(dioctylamino)nonyl nonyl hydrogen phosphate?
1-(dioctylamino)nonyl nonyl hydrogen phosphate has a molecular weight of 589.93 g/mol, XLogP of 11.97, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dioctylamino)nonyl nonyl hydrogen phosphate is sourced from PubChem (CID 170336245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).