hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid

C35H75NO9P2 — CID 88504378

IUPAChexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCCN([C@@H](CO)C(=O)O)P(=O)(O)O.CCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C19H40NO6P.C16H35O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27(24,25)26)18(17-21)19(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h18,21H,2-17H2,1H3,(H,22,23)(H2,24,25,26);2-16H2,1H3,(H2,17,18,19)/t18-;/m0./s1
InChIKeyBXQMNYQBMOSEMS-FERBBOLQSA-N
MW715.93 g/mol
LogP9.95
Rot. Bonds34

About hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid

hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid (PubChem CID 88504378) has the molecular formula C35H75NO9P2 and a molecular weight of 715.93 g/mol. Its IUPAC name is hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Namehexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid
PubChem CID88504378
Molecular FormulaC35H75NO9P2
Molecular Weight715.93 g/mol
Exact Mass715.49
IUPAC Namehexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCCN([C@@H](CO)C(=O)O)P(=O)(O)O.CCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C19H40NO6P.C16H35O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27(24,25)26)18(17-21)19(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h18,21H,2-17H2,1H3,(H,22,23)(H2,24,25,26);2-16H2,1H3,(H2,17,18,19)/t18-;/m0./s1
InChIKeyBXQMNYQBMOSEMS-FERBBOLQSA-N
XLogP9.95
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.93
LogP ≤ 59.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

2-(dihexylamino)-3-hydroxypropanoic acid
CID 175360727
hexylphosphonic acid;octylphosphonic acid
CID 155346901
octadecylphosphonic acid;zirconium
CID 87308115
dodecylphosphonic acid;phosphoric acid
CID 88779225
CID 86733794
CID 86733794
potassium;hexadecylphosphonic acid;hydride
CID 175356287
[(1-carboxy-2-hydroxyethyl)-tetradecylamino]-oxophosphanium
CID 173034570
azane;pentylphosphonic acid
CID 173073704
(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
CID 158745889
2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87995106
(2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid
CID 87135234
2-[di(tridecyl)amino]pentanoic acid
CID 101314139

Frequently Asked Questions

What is the IUPAC name of hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid?
The IUPAC name of hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid (CID 88504378) is hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid?
The canonical SMILES for hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid is CCCCCCCCCCCCCCCCN([C@@H](CO)C(=O)O)P(=O)(O)O.CCCCCCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid?
The InChIKey is BXQMNYQBMOSEMS-FERBBOLQSA-N. The full InChI is InChI=1S/C19H40NO6P.C16H35O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27(24,25)26)18(17-21)19(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h18,21H,2-17H2,1H3,(H,22,23)(H2,24,25,26);2-16H2,1H3,(H2,17,18,19)/t18-;/m0./s1.
What are the key properties of hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid?
hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid has a molecular weight of 715.93 g/mol, XLogP of 9.95, 34 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecylphosphonic acid;(2S)-2-[hexadecyl(phosphono)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 88504378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).