N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine

C36H78N3O5P — CID 46186754

IUPACN'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCOOP(=O)(NCCNCCN)OOCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H78N3O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-43-45(40,39-34-33-38-32-31-37)44-42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,39,40)
InChIKeyCGNWBLVYDYXIPD-UHFFFAOYSA-N
MW664.01 g/mol
LogP11.09
Rot. Bonds40

About N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine

N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine (PubChem CID 46186754) has the molecular formula C36H78N3O5P and a molecular weight of 664.01 g/mol. Its IUPAC name is N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine
PubChem CID46186754
Molecular FormulaC36H78N3O5P
Molecular Weight664.01 g/mol
Exact Mass663.57
IUPAC NameN'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCOOP(=O)(NCCNCCN)OOCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H78N3O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-43-45(40,39-34-33-38-32-31-37)44-42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,39,40)
InChIKeyCGNWBLVYDYXIPD-UHFFFAOYSA-N
XLogP11.09
TPSA104.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.01
LogP ≤ 511.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 46183974
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;hexan-1-amine
CID 87602895
N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
CID 88704371
N'-docosylethane-1,2-diamine
CID 18783196
N'-henicosylethane-1,2-diamine
CID 22930907
CID 175712866
CID 175712866
tributoxy phosphate
CID 18706120
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
N'-[2-(2,2-dioctadecylhydrazinyl)ethyl]ethane-1,2-diamine
CID 19708261
sodium;[2-[2-(2-aminoethylamino)ethylamino]ethylamino]oxy-hexylphosphinic acid;hydride
CID 173095096
N-dimethoxyphosphoryldodecan-1-amine
CID 54307862
N-diethoxyphosphorylhexadecan-1-amine
CID 22003017

Frequently Asked Questions

What is the IUPAC name of N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine (CID 46186754) is N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine is CCCCCCCCCCCCCCCCOOP(=O)(NCCNCCN)OOCCCCCCCCCCCCCCCC.
What is the InChIKey of N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine?
The InChIKey is CGNWBLVYDYXIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78N3O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-43-45(40,39-34-33-38-32-31-37)44-42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,39,40).
What are the key properties of N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine?
N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine has a molecular weight of 664.01 g/mol, XLogP of 11.09, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[bis(hexadecylperoxy)phosphorylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 46186754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).