[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium

C42H85N3O5+2 — CID 176872402

IUPAC[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C([NH3+])CCCC[NH3+]
InChIInChI=1S/C42H83N3O5/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)41(47)49-35-33-45(40(46)39(44)31-25-26-32-43)34-36-50-42(48)38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-39H,5-36,43-44H2,1-4H3/p+2
InChIKeyRKOJNOHOSZMXHE-UHFFFAOYSA-P
MW712.16 g/mol
LogP8.60
Rot. Bonds37

About [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium

[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium (PubChem CID 176872402) has the molecular formula C42H85N3O5+2 and a molecular weight of 712.16 g/mol. Its IUPAC name is [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Name[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
PubChem CID176872402
Molecular FormulaC42H85N3O5+2
Molecular Weight712.16 g/mol
Exact Mass711.65
IUPAC Name[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C([NH3+])CCCC[NH3+]
InChIInChI=1S/C42H83N3O5/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)41(47)49-35-33-45(40(46)39(44)31-25-26-32-43)34-36-50-42(48)38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-39H,5-36,43-44H2,1-4H3/p+2
InChIKeyRKOJNOHOSZMXHE-UHFFFAOYSA-P
XLogP8.60
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.16
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium?
The IUPAC name of [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium (CID 176872402) is [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium.
What is the SMILES notation for [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium?
The canonical SMILES for [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C([NH3+])CCCC[NH3+].
What is the InChIKey of [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium?
The InChIKey is RKOJNOHOSZMXHE-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H83N3O5/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)41(47)49-35-33-45(40(46)39(44)31-25-26-32-43)34-36-50-42(48)38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-39H,5-36,43-44H2,1-4H3/p+2.
What are the key properties of [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium?
[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium has a molecular weight of 712.16 g/mol, XLogP of 8.60, 37 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 176872402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).