[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium

C42H83N2O5+ — CID 176872454

IUPAC[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)C[NH2+]CC
InChIInChI=1S/C42H82N2O5/c1-7-12-16-20-22-26-30-38(28-24-18-14-9-3)41(46)48-34-32-44(40(45)37(6)36-43-11-5)33-35-49-42(47)39(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h37-39,43H,7-36H2,1-6H3/p+1
InChIKeyNKECVKBUFQCSRV-UHFFFAOYSA-O
MW696.13 g/mol
LogP9.80
Rot. Bonds36

About [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium

[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium (PubChem CID 176872454) has the molecular formula C42H83N2O5+ and a molecular weight of 696.13 g/mol. Its IUPAC name is [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium.

Molecular Properties

Compound Name[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
PubChem CID176872454
Molecular FormulaC42H83N2O5+
Molecular Weight696.13 g/mol
Exact Mass695.63
IUPAC Name[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)C[NH2+]CC
InChIInChI=1S/C42H82N2O5/c1-7-12-16-20-22-26-30-38(28-24-18-14-9-3)41(46)48-34-32-44(40(45)37(6)36-43-11-5)33-35-49-42(47)39(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h37-39,43H,7-36H2,1-6H3/p+1
InChIKeyNKECVKBUFQCSRV-UHFFFAOYSA-O
XLogP9.80
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.13
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(dipropylamino)-2-methylpropanoyl]-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872584
[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium
CID 176950493
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
2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872667
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
[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
CID 176872402
2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872776
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423

Frequently Asked Questions

What is the IUPAC name of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?
The IUPAC name of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium (CID 176872454) is [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium.
What is the SMILES notation for [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?
The canonical SMILES for [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)C[NH2+]CC.
What is the InChIKey of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?
The InChIKey is NKECVKBUFQCSRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H82N2O5/c1-7-12-16-20-22-26-30-38(28-24-18-14-9-3)41(46)48-34-32-44(40(45)37(6)36-43-11-5)33-35-49-42(47)39(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h37-39,43H,7-36H2,1-6H3/p+1.
What are the key properties of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?
[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium has a molecular weight of 696.13 g/mol, XLogP of 9.80, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium is sourced from PubChem (CID 176872454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).