[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium

C54H107N2O5+ — CID 176950493

IUPAC[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)C(C)C[NH+](CCC)CCC
InChIInChI=1S/C54H106N2O5/c1-8-14-18-22-26-30-34-38-50(39-35-31-27-23-19-15-9-2)53(58)60-46-44-56(52(57)49(7)48-55(42-12-5)43-13-6)45-47-61-54(59)51(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h49-51H,8-48H2,1-7H3/p+1
InChIKeyMYZVKFQQUBLOCZ-UHFFFAOYSA-O
MW864.46 g/mol
LogP14.04
Rot. Bonds47

About [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium

[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium (PubChem CID 176950493) has the molecular formula C54H107N2O5+ and a molecular weight of 864.46 g/mol. Its IUPAC name is [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium.

Molecular Properties

Compound Name[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium
PubChem CID176950493
Molecular FormulaC54H107N2O5+
Molecular Weight864.46 g/mol
Exact Mass863.82
IUPAC Name[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)C(C)C[NH+](CCC)CCC
InChIInChI=1S/C54H106N2O5/c1-8-14-18-22-26-30-34-38-50(39-35-31-27-23-19-15-9-2)53(58)60-46-44-56(52(57)49(7)48-55(42-12-5)43-13-6)45-47-61-54(59)51(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h49-51H,8-48H2,1-7H3/p+1
InChIKeyMYZVKFQQUBLOCZ-UHFFFAOYSA-O
XLogP14.04
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.46
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(dipropylamino)-2-methylpropanoyl]-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872584
[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
CID 176872454
2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872494
2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate
CID 176872641
2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176950544
[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
CID 176872402
2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872446
2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol
CID 176950492
2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176950417
2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872667
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium?
The IUPAC name of [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium (CID 176950493) is [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium.
What is the SMILES notation for [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium?
The canonical SMILES for [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium is CCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)C(C)C[NH+](CCC)CCC.
What is the InChIKey of [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium?
The InChIKey is MYZVKFQQUBLOCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H106N2O5/c1-8-14-18-22-26-30-34-38-50(39-35-31-27-23-19-15-9-2)53(58)60-46-44-56(52(57)49(7)48-55(42-12-5)43-13-6)45-47-61-54(59)51(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h49-51H,8-48H2,1-7H3/p+1.
What are the key properties of [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium?
[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium has a molecular weight of 864.46 g/mol, XLogP of 14.04, 47 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium is sourced from PubChem (CID 176950493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).