2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate

C28H58Cl2NO6P — CID 98047037

IUPAC2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN(CCCl)CCCl)OC
InChIInChI=1S/C28H58Cl2NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-35-26-28(34-2)27-37-38(32,33)36-25-23-31(21-19-29)22-20-30/h28H,3-27H2,1-2H3,(H,32,33)/t28-/m1/s1
InChIKeyUOGJZXUJZLEORY-MUUNZHRXSA-N
MW606.65 g/mol
LogP8.19
Rot. Bonds31

About 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate

2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 98047037) has the molecular formula C28H58Cl2NO6P and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
PubChem CID98047037
Molecular FormulaC28H58Cl2NO6P
Molecular Weight606.65 g/mol
Exact Mass605.34
IUPAC Name2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN(CCCl)CCCl)OC
InChIInChI=1S/C28H58Cl2NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-35-26-28(34-2)27-37-38(32,33)36-25-23-31(21-19-29)22-20-30/h28H,3-27H2,1-2H3,(H,32,33)/t28-/m1/s1
InChIKeyUOGJZXUJZLEORY-MUUNZHRXSA-N
XLogP8.19
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
CID 98047054
2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 88685812
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
CID 70480979
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
CID 54092306
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-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate
CID 70481206

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate (CID 98047037) is 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN(CCCl)CCCl)OC.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is UOGJZXUJZLEORY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H58Cl2NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-35-26-28(34-2)27-37-38(32,33)36-25-23-31(21-19-29)22-20-30/h28H,3-27H2,1-2H3,(H,32,33)/t28-/m1/s1.
What are the key properties of 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate?
2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 606.65 g/mol, XLogP of 8.19, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 98047037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).