[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium

C27H46ClNO5P+ — CID 70841417

IUPAC[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO[P+](O)(O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C27H45ClNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(30)29-26(23-34-35(31,32)33)22-24-18-20-25(28)21-19-24/h9-10,18-21,26,31-33H,2-8,11-17,22-23H2,1H3/p+1/b10-9-/t26-/m0/s1
InChIKeyDLSBINMJSDLGAO-IMHHWWNFSA-O
MW531.09 g/mol
LogP7.08
Rot. Bonds21

About [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium

[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium (PubChem CID 70841417) has the molecular formula C27H46ClNO5P+ and a molecular weight of 531.09 g/mol. Its IUPAC name is [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium.

Molecular Properties

Compound Name[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
PubChem CID70841417
Molecular FormulaC27H46ClNO5P+
Molecular Weight531.09 g/mol
Exact Mass530.28
IUPAC Name[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO[P+](O)(O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C27H45ClNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(30)29-26(23-34-35(31,32)33)22-24-18-20-25(28)21-19-24/h9-10,18-21,26,31-33H,2-8,11-17,22-23H2,1H3/p+1/b10-9-/t26-/m0/s1
InChIKeyDLSBINMJSDLGAO-IMHHWWNFSA-O
XLogP7.08
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.09
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 89021574
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
The IUPAC name of [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium (CID 70841417) is [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium.
What is the SMILES notation for [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
The canonical SMILES for [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO[P+](O)(O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
The InChIKey is DLSBINMJSDLGAO-IMHHWWNFSA-O. The full InChI is InChI=1S/C27H45ClNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(30)29-26(23-34-35(31,32)33)22-24-18-20-25(28)21-19-24/h9-10,18-21,26,31-33H,2-8,11-17,22-23H2,1H3/p+1/b10-9-/t26-/m0/s1.
What are the key properties of [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium?
[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium has a molecular weight of 531.09 g/mol, XLogP of 7.08, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium is sourced from PubChem (CID 70841417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).