17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate

C37H78NO4P — CID 87898145

IUPAC17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C37H78NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(36-38(3,4)5,42-43(39,40)41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-36H2,1-5H3,(H-,39,40,41)
InChIKeyMVSQQXSUOFORJN-UHFFFAOYSA-N
MW632.01 g/mol
LogP11.65
Rot. Bonds34

About 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate

17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate (PubChem CID 87898145) has the molecular formula C37H78NO4P and a molecular weight of 632.01 g/mol. Its IUPAC name is 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate.

Molecular Properties

Compound Name17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate
PubChem CID87898145
Molecular FormulaC37H78NO4P
Molecular Weight632.01 g/mol
Exact Mass631.57
IUPAC Name17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C37H78NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(36-38(3,4)5,42-43(39,40)41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-36H2,1-5H3,(H-,39,40,41)
InChIKeyMVSQQXSUOFORJN-UHFFFAOYSA-N
XLogP11.65
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.01
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate
CID 87834687
[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate
CID 87501824
13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide
CID 87667117
17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide
CID 87392402
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
CID 23181608
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262
[(Z)-2-hydroxy-2-phosphonoicos-11-enyl]-trimethylazanium
CID 87119575
[(7Z,16Z)-2-hydroxy-2-phosphonotricosa-7,16-dienyl]-trimethylazanium
CID 87062119
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401
[(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium
CID 87062190
[(7Z,17Z)-2-hydroxy-2-phosphonotetracosa-7,17-dienyl]-trimethylazanium
CID 87062130

Frequently Asked Questions

What is the IUPAC name of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate?
The IUPAC name of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate (CID 87898145) is 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate.
What is the SMILES notation for 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate?
The canonical SMILES for 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate?
The InChIKey is MVSQQXSUOFORJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(36-38(3,4)5,42-43(39,40)41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-36H2,1-5H3,(H-,39,40,41).
What are the key properties of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate?
17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate has a molecular weight of 632.01 g/mol, XLogP of 11.65, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate is sourced from PubChem (CID 87898145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).