1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate

C30H54NO6P — CID 57287248

IUPAC1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1ccc(CC(COP(=O)(O)OC(C)CN)CC(=O)CC)cc1
InChIInChI=1S/C30H54NO6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-35-30-19-17-27(18-20-30)22-28(23-29(32)5-2)25-36-38(33,34)37-26(3)24-31/h17-20,26,28H,4-16,21-25,31H2,1-3H3,(H,33,34)
InChIKeyPREQVECMWSYHMP-UHFFFAOYSA-N
MW555.74 g/mol
LogP7.78
Rot. Bonds25

About 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate

1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate (PubChem CID 57287248) has the molecular formula C30H54NO6P and a molecular weight of 555.74 g/mol. Its IUPAC name is 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate.

Molecular Properties

Compound Name1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate
PubChem CID57287248
Molecular FormulaC30H54NO6P
Molecular Weight555.74 g/mol
Exact Mass555.37
IUPAC Name1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1ccc(CC(COP(=O)(O)OC(C)CN)CC(=O)CC)cc1
InChIInChI=1S/C30H54NO6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-35-30-19-17-27(18-20-30)22-28(23-29(32)5-2)25-36-38(33,34)37-26(3)24-31/h17-20,26,28H,4-16,21-25,31H2,1-3H3,(H,33,34)
InChIKeyPREQVECMWSYHMP-UHFFFAOYSA-N
XLogP7.78
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 57.78
H-Bond Donors ≤ 52
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

4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate
CID 172740234
2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate
CID 54505954
1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate
CID 57298699
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
(4-decoxyphenyl)methanamine
CID 55187501
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172701031
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate?
The IUPAC name of 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate (CID 57287248) is 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate.
What is the SMILES notation for 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate?
The canonical SMILES for 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate is CCCCCCCCCCCCCCOc1ccc(CC(COP(=O)(O)OC(C)CN)CC(=O)CC)cc1.
What is the InChIKey of 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate?
The InChIKey is PREQVECMWSYHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54NO6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-35-30-19-17-27(18-20-30)22-28(23-29(32)5-2)25-36-38(33,34)37-26(3)24-31/h17-20,26,28H,4-16,21-25,31H2,1-3H3,(H,33,34).
What are the key properties of 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate?
1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate has a molecular weight of 555.74 g/mol, XLogP of 7.78, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate is sourced from PubChem (CID 57287248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).