2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol

C32H70NO6P — CID 174396852

IUPAC2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol
SMILESCCCCCCCCCCCC(CC(CC)CCCC)(CC(CC)CCCC)OP(=O)(O)OCCN.OCCO
InChIInChI=1S/C30H64NO4P.C2H6O2/c1-6-11-14-15-16-17-18-19-20-23-30(26-28(9-4)21-12-7-2,27-29(10-5)22-13-8-3)35-36(32,33)34-25-24-31;3-1-2-4/h28-29H,6-27,31H2,1-5H3,(H,32,33);3-4H,1-2H2
InChIKeyCWGXKFLSHKDAIV-UHFFFAOYSA-N
MW595.89 g/mol
LogP8.92
Rot. Bonds28

About 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol

2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol (PubChem CID 174396852) has the molecular formula C32H70NO6P and a molecular weight of 595.89 g/mol. Its IUPAC name is 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol.

Molecular Properties

Compound Name2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol
PubChem CID174396852
Molecular FormulaC32H70NO6P
Molecular Weight595.89 g/mol
Exact Mass595.49
IUPAC Name2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol
SMILESCCCCCCCCCCCC(CC(CC)CCCC)(CC(CC)CCCC)OP(=O)(O)OCCN.OCCO
InChIInChI=1S/C30H64NO4P.C2H6O2/c1-6-11-14-15-16-17-18-19-20-23-30(26-28(9-4)21-12-7-2,27-29(10-5)22-13-8-3)35-36(32,33)34-25-24-31;3-1-2-4/h28-29H,6-27,31H2,1-5H3,(H,32,33);3-4H,1-2H2
InChIKeyCWGXKFLSHKDAIV-UHFFFAOYSA-N
XLogP8.92
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.89
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate
CID 22885238
dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine
CID 173439304
bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine
CID 3034854
2-aminoethoxy(1-aminopentyl)phosphinic acid
CID 174932850
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate
CID 176746409
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate
CID 101215337
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl icosanoate
CID 164513427

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol?
The IUPAC name of 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol (CID 174396852) is 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol.
What is the SMILES notation for 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol?
The canonical SMILES for 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol is CCCCCCCCCCCC(CC(CC)CCCC)(CC(CC)CCCC)OP(=O)(O)OCCN.OCCO.
What is the InChIKey of 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol?
The InChIKey is CWGXKFLSHKDAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64NO4P.C2H6O2/c1-6-11-14-15-16-17-18-19-20-23-30(26-28(9-4)21-12-7-2,27-29(10-5)22-13-8-3)35-36(32,33)34-25-24-31;3-1-2-4/h28-29H,6-27,31H2,1-5H3,(H,32,33);3-4H,1-2H2.
What are the key properties of 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol?
2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol has a molecular weight of 595.89 g/mol, XLogP of 8.92, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol is sourced from PubChem (CID 174396852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).