bis(16-aminohexadecoxy)-oxoazanium

C32H68N3O3+ — CID 57149017

IUPACbis(16-aminohexadecoxy)-oxoazanium
SMILESNCCCCCCCCCCCCCCCCO[N+](=O)OCCCCCCCCCCCCCCCCN
InChIInChI=1S/C32H68N3O3/c33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-37-35(36)38-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34/h1-34H2/q+1
InChIKeyTVSAWHJYNNGONU-UHFFFAOYSA-N
MW542.91 g/mol
LogP9.47
Rot. Bonds34

About bis(16-aminohexadecoxy)-oxoazanium

bis(16-aminohexadecoxy)-oxoazanium (PubChem CID 57149017) has the molecular formula C32H68N3O3+ and a molecular weight of 542.91 g/mol. Its IUPAC name is bis(16-aminohexadecoxy)-oxoazanium.

Molecular Properties

Compound Namebis(16-aminohexadecoxy)-oxoazanium
PubChem CID57149017
Molecular FormulaC32H68N3O3+
Molecular Weight542.91 g/mol
Exact Mass542.53
IUPAC Namebis(16-aminohexadecoxy)-oxoazanium
SMILESNCCCCCCCCCCCCCCCCO[N+](=O)OCCCCCCCCCCCCCCCCN
InChIInChI=1S/C32H68N3O3/c33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-37-35(36)38-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34/h1-34H2/q+1
InChIKeyTVSAWHJYNNGONU-UHFFFAOYSA-N
XLogP9.47
TPSA90.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.91
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dihexadecoxy(oxo)azanium
CID 56986039
dioctadecoxy(oxo)azanium
CID 57022761
11-(11-aminoundecoxy)undecan-1-amine
CID 19099845
ethane-1,2-diamine;hexane-1,6-diamine;propane-1,3-diamine
CID 174976752
O-(13-aminotridecyl)hydroxylamine
CID 174386502
25-aminopentacosyl dihydrogen phosphate
CID 87681280
15-aminopentadecyl dihydrogen phosphate
CID 87683192
30-aminotriacontyl dihydrogen phosphate
CID 87681380
3-aminopropyl nitrate;nitric acid
CID 22014591
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
octatriacontane-1,38-diamine
CID 54235792
icosane-1,20-diamine;nonadecane-1,19-diamine
CID 155315822

Frequently Asked Questions

What is the IUPAC name of bis(16-aminohexadecoxy)-oxoazanium?
The IUPAC name of bis(16-aminohexadecoxy)-oxoazanium (CID 57149017) is bis(16-aminohexadecoxy)-oxoazanium.
What is the SMILES notation for bis(16-aminohexadecoxy)-oxoazanium?
The canonical SMILES for bis(16-aminohexadecoxy)-oxoazanium is NCCCCCCCCCCCCCCCCO[N+](=O)OCCCCCCCCCCCCCCCCN.
What is the InChIKey of bis(16-aminohexadecoxy)-oxoazanium?
The InChIKey is TVSAWHJYNNGONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N3O3/c33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-37-35(36)38-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34/h1-34H2/q+1.
What are the key properties of bis(16-aminohexadecoxy)-oxoazanium?
bis(16-aminohexadecoxy)-oxoazanium has a molecular weight of 542.91 g/mol, XLogP of 9.47, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16-aminohexadecoxy)-oxoazanium is sourced from PubChem (CID 57149017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).