[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate

C28H59N2O6P — CID 87968725

IUPAC[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCC(=O)NCC(CC(C[N+](C)(C)C)OP(=O)([O-])O)OCCCCCCCC
InChIInChI=1S/C28H59N2O6P/c1-6-8-10-12-14-15-16-17-19-21-28(31)29-24-26(35-22-20-18-13-11-9-7-2)23-27(25-30(3,4)5)36-37(32,33)34/h26-27H,6-25H2,1-5H3,(H2-,29,31,32,33,34)
InChIKeySRRZEGBZCHBHLK-UHFFFAOYSA-N
MW550.76 g/mol
LogP5.71
Rot. Bonds26

About [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate

[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate (PubChem CID 87968725) has the molecular formula C28H59N2O6P and a molecular weight of 550.76 g/mol. Its IUPAC name is [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
PubChem CID87968725
Molecular FormulaC28H59N2O6P
Molecular Weight550.76 g/mol
Exact Mass550.41
IUPAC Name[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCC(=O)NCC(CC(C[N+](C)(C)C)OP(=O)([O-])O)OCCCCCCCC
InChIInChI=1S/C28H59N2O6P/c1-6-8-10-12-14-15-16-17-19-21-28(31)29-24-26(35-22-20-18-13-11-9-7-2)23-27(25-30(3,4)5)36-37(32,33)34/h26-27H,6-25H2,1-5H3,(H2-,29,31,32,33,34)
InChIKeySRRZEGBZCHBHLK-UHFFFAOYSA-N
XLogP5.71
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
N-(2-heptoxy-3-hydroxypropyl)tetradecanamide
CID 10971372
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155787714
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 173415356

Frequently Asked Questions

What is the IUPAC name of [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
The IUPAC name of [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate (CID 87968725) is [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate.
What is the SMILES notation for [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
The canonical SMILES for [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate is CCCCCCCCCCCC(=O)NCC(CC(C[N+](C)(C)C)OP(=O)([O-])O)OCCCCCCCC.
What is the InChIKey of [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
The InChIKey is SRRZEGBZCHBHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N2O6P/c1-6-8-10-12-14-15-16-17-19-21-28(31)29-24-26(35-22-20-18-13-11-9-7-2)23-27(25-30(3,4)5)36-37(32,33)34/h26-27H,6-25H2,1-5H3,(H2-,29,31,32,33,34).
What are the key properties of [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate has a molecular weight of 550.76 g/mol, XLogP of 5.71, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate is sourced from PubChem (CID 87968725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).