N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid

C24H53N2O4P — CID 173455430

IUPACN',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid
SMILESCCCCCCCCC=CCCCCCCCCNCCN(CC)CC.O=P(O)(O)O
InChIInChI=1S/C24H50N2.H3O4P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-26(5-2)6-3;1-5(2,3)4/h13-14,25H,4-12,15-24H2,1-3H3;(H3,1,2,3,4)
InChIKeyALERNUIWXYYVGI-UHFFFAOYSA-N
MW464.67 g/mol
LogP6.03
Rot. Bonds21

About N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid

N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid (PubChem CID 173455430) has the molecular formula C24H53N2O4P and a molecular weight of 464.67 g/mol. Its IUPAC name is N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid.

Molecular Properties

Compound NameN',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid
PubChem CID173455430
Molecular FormulaC24H53N2O4P
Molecular Weight464.67 g/mol
Exact Mass464.37
IUPAC NameN',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid
SMILESCCCCCCCCC=CCCCCCCCCNCCN(CC)CC.O=P(O)(O)O
InChIInChI=1S/C24H50N2.H3O4P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-26(5-2)6-3;1-5(2,3)4/h13-14,25H,4-12,15-24H2,1-3H3;(H3,1,2,3,4)
InChIKeyALERNUIWXYYVGI-UHFFFAOYSA-N
XLogP6.03
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.67
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-docosyl-N',N'-diethylethane-1,2-diamine
CID 154021468
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
CID 146586315
CID 146586315
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
N-decyl-N',N'-diethyloctane-1,8-diamine
CID 54513384
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(E)-N,N-diethylheptadec-4-en-1-amine
CID 102116402
(Z)-N-propyltridec-4-en-1-amine
CID 174276526
N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 88548563

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid?
The IUPAC name of N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid (CID 173455430) is N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid.
What is the SMILES notation for N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid?
The canonical SMILES for N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid is CCCCCCCCC=CCCCCCCCCNCCN(CC)CC.O=P(O)(O)O.
What is the InChIKey of N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid?
The InChIKey is ALERNUIWXYYVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2.H3O4P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-26(5-2)6-3;1-5(2,3)4/h13-14,25H,4-12,15-24H2,1-3H3;(H3,1,2,3,4).
What are the key properties of N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid?
N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid has a molecular weight of 464.67 g/mol, XLogP of 6.03, 21 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid is sourced from PubChem (CID 173455430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).