3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride

C30H60Cl2NO6P — CID 175005609

IUPAC3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
SMILESC=CC[N+](C)(C)CCCCCCCCCCCCCCCC.Cl.O=C(O)CCP(CCC(=O)O)CCC(=O)O.[Cl-]
InChIInChI=1S/C21H44N.C9H15O6P.2ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;;/h6H,2,5,7-21H2,1,3-4H3;1-6H2,(H,10,11)(H,12,13)(H,14,15);2*1H/q+1;;;/p-1
InChIKeyOGWANPSAFTYVML-UHFFFAOYSA-M
MW632.69 g/mol
LogP5.05
Rot. Bonds26

About 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride (PubChem CID 175005609) has the molecular formula C30H60Cl2NO6P and a molecular weight of 632.69 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
PubChem CID175005609
Molecular FormulaC30H60Cl2NO6P
Molecular Weight632.69 g/mol
Exact Mass631.35
IUPAC Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
SMILESC=CC[N+](C)(C)CCCCCCCCCCCCCCCC.Cl.O=C(O)CCP(CCC(=O)O)CCC(=O)O.[Cl-]
InChIInChI=1S/C21H44N.C9H15O6P.2ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;;/h6H,2,5,7-21H2,1,3-4H3;1-6H2,(H,10,11)(H,12,13)(H,14,15);2*1H/q+1;;;/p-1
InChIKeyOGWANPSAFTYVML-UHFFFAOYSA-M
XLogP5.05
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azane;decyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 174658869
hexyl-dimethyl-prop-2-enylazanium
CID 123825197
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
butyl-dimethyl-prop-2-enylazanium iodide
CID 171383086
carboxymethyl-bis(prop-2-enyl)-undecylazanium
CID 101084862
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
3-carboxypropyl-methyl-bis(prop-2-enyl)azanium
CID 87275045

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
The IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride (CID 175005609) is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride.
What is the SMILES notation for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
The canonical SMILES for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride is C=CC[N+](C)(C)CCCCCCCCCCCCCCCC.Cl.O=C(O)CCP(CCC(=O)O)CCC(=O)O.[Cl-].
What is the InChIKey of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
The InChIKey is OGWANPSAFTYVML-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44N.C9H15O6P.2ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;;/h6H,2,5,7-21H2,1,3-4H3;1-6H2,(H,10,11)(H,12,13)(H,14,15);2*1H/q+1;;;/p-1.
What are the key properties of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride has a molecular weight of 632.69 g/mol, XLogP of 5.05, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride is sourced from PubChem (CID 175005609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).