3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate

C30H65N2O7P — CID 166889627

IUPAC3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCCN(C)CCCCN)OCOCC
InChIInChI=1S/C30H65N2O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-27-30(37-29-35-5-2)28-39-40(33,34)38-26-21-24-32(3)23-19-18-22-31/h30H,4-29,31H2,1-3H3,(H,33,34)
InChIKeyUQPCVPTWFWHCHT-UHFFFAOYSA-N
MW596.83 g/mol
LogP7.06
Rot. Bonds33

About 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate

3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate (PubChem CID 166889627) has the molecular formula C30H65N2O7P and a molecular weight of 596.83 g/mol. Its IUPAC name is 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate
PubChem CID166889627
Molecular FormulaC30H65N2O7P
Molecular Weight596.83 g/mol
Exact Mass596.45
IUPAC Name3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCCN(C)CCCCN)OCOCC
InChIInChI=1S/C30H65N2O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-27-30(37-29-35-5-2)28-39-40(33,34)38-26-21-24-32(3)23-19-18-22-31/h30H,4-29,31H2,1-3H3,(H,33,34)
InChIKeyUQPCVPTWFWHCHT-UHFFFAOYSA-N
XLogP7.06
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate
CID 138141937
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
CID 58404338
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356

Frequently Asked Questions

What is the IUPAC name of 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate?
The IUPAC name of 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate (CID 166889627) is 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate?
The canonical SMILES for 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCCN(C)CCCCN)OCOCC.
What is the InChIKey of 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate?
The InChIKey is UQPCVPTWFWHCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H65N2O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-27-30(37-29-35-5-2)28-39-40(33,34)38-26-21-24-32(3)23-19-18-22-31/h30H,4-29,31H2,1-3H3,(H,33,34).
What are the key properties of 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate?
3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate has a molecular weight of 596.83 g/mol, XLogP of 7.06, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 166889627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).