bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate

C34H73N2O4P — CID 153353654

IUPACbis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate
SMILESCCCCC(CC)CN(COP(=O)(O)OCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C34H73N2O4P/c1-9-17-21-31(13-5)25-35(26-32(14-6)22-18-10-2)29-39-41(37,38)40-30-36(27-33(15-7)23-19-11-3)28-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,37,38)
InChIKeyVEHFLZXOGZLPSP-UHFFFAOYSA-N
MW604.94 g/mol
LogP10.50
Rot. Bonds30

About bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate

bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate (PubChem CID 153353654) has the molecular formula C34H73N2O4P and a molecular weight of 604.94 g/mol. Its IUPAC name is bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate
PubChem CID153353654
Molecular FormulaC34H73N2O4P
Molecular Weight604.94 g/mol
Exact Mass604.53
IUPAC Namebis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate
SMILESCCCCC(CC)CN(COP(=O)(O)OCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C34H73N2O4P/c1-9-17-21-31(13-5)25-35(26-32(14-6)22-18-10-2)29-39-41(37,38)40-30-36(27-33(15-7)23-19-11-3)28-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,37,38)
InChIKeyVEHFLZXOGZLPSP-UHFFFAOYSA-N
XLogP10.50
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.94
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;[2-ethylhexyl(phosphonomethyl)amino]methylphosphonic acid
CID 138397294
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
CID 87184341
CID 87184341
CID 131883274
CID 131883274
(2S)-N,N-dibutyl-2-ethylhexan-1-amine
CID 40541425
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275

Frequently Asked Questions

What is the IUPAC name of bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?
The IUPAC name of bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate (CID 153353654) is bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate.
What is the SMILES notation for bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?
The canonical SMILES for bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate is CCCCC(CC)CN(COP(=O)(O)OCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?
The InChIKey is VEHFLZXOGZLPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H73N2O4P/c1-9-17-21-31(13-5)25-35(26-32(14-6)22-18-10-2)29-39-41(37,38)40-30-36(27-33(15-7)23-19-11-3)28-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,37,38).
What are the key properties of bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate?
bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate has a molecular weight of 604.94 g/mol, XLogP of 10.50, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate is sourced from PubChem (CID 153353654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).