(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate

C27H57N2O6P — CID 70480979

IUPAC(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN1CCN(C)CC1)OC
InChIInChI=1S/C27H57N2O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-33-25-27(32-3)26-35-36(30,31)34-24-22-29-20-18-28(2)19-21-29/h27H,4-26H2,1-3H3,(H,30,31)
InChIKeyDRMMIYFVCLBWDJ-UHFFFAOYSA-N
MW536.74 g/mol
LogP5.88
Rot. Bonds25

About (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate

(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate (PubChem CID 70480979) has the molecular formula C27H57N2O6P and a molecular weight of 536.74 g/mol. Its IUPAC name is (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
PubChem CID70480979
Molecular FormulaC27H57N2O6P
Molecular Weight536.74 g/mol
Exact Mass536.40
IUPAC Name(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN1CCN(C)CC1)OC
InChIInChI=1S/C27H57N2O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-33-25-27(32-3)26-35-36(30,31)34-24-22-29-20-18-28(2)19-21-29/h27H,4-26H2,1-3H3,(H,30,31)
InChIKeyDRMMIYFVCLBWDJ-UHFFFAOYSA-N
XLogP5.88
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate
CID 70481206
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 23641768
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
CID 98047054
2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
CID 98047037
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 88685812
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
CID 54092306
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate?
The IUPAC name of (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate (CID 70480979) is (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate.
What is the SMILES notation for (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate?
The canonical SMILES for (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN1CCN(C)CC1)OC.
What is the InChIKey of (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate?
The InChIKey is DRMMIYFVCLBWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N2O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-33-25-27(32-3)26-35-36(30,31)34-24-22-29-20-18-28(2)19-21-29/h27H,4-26H2,1-3H3,(H,30,31).
What are the key properties of (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate?
(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate has a molecular weight of 536.74 g/mol, XLogP of 5.88, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 70480979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).