tris(3-amino-3-oxopropyl)-octadecylazanium

C27H55N4O3+ — CID 71341834

IUPACtris(3-amino-3-oxopropyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC(N)=O)(CCC(N)=O)CCC(N)=O
InChIInChI=1S/C27H54N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31(22-18-25(28)32,23-19-26(29)33)24-20-27(30)34/h2-24H2,1H3,(H5-,28,29,30,32,33,34)/p+1
InChIKeyMWVVYVNATZBAGO-UHFFFAOYSA-O
MW483.76 g/mol
LogP4.69
Rot. Bonds26

About tris(3-amino-3-oxopropyl)-octadecylazanium

tris(3-amino-3-oxopropyl)-octadecylazanium (PubChem CID 71341834) has the molecular formula C27H55N4O3+ and a molecular weight of 483.76 g/mol. Its IUPAC name is tris(3-amino-3-oxopropyl)-octadecylazanium.

Molecular Properties

Compound Nametris(3-amino-3-oxopropyl)-octadecylazanium
PubChem CID71341834
Molecular FormulaC27H55N4O3+
Molecular Weight483.76 g/mol
Exact Mass483.43
IUPAC Nametris(3-amino-3-oxopropyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC(N)=O)(CCC(N)=O)CCC(N)=O
InChIInChI=1S/C27H54N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31(22-18-25(28)32,23-19-26(29)33)24-20-27(30)34/h2-24H2,1H3,(H5-,28,29,30,32,33,34)/p+1
InChIKeyMWVVYVNATZBAGO-UHFFFAOYSA-O
XLogP4.69
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.76
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
octadecanamide;hydrochloride
CID 87891779
octadecanamide;zinc
CID 87169213
butane;octanamide
CID 87511414
tetrabutylazanium;urea;bromide
CID 158111645
ethanol;tridecanamide
CID 174935457
CID 87899207
CID 87899207
decyl-tri(undecyl)azanium
CID 87810629
octyl-tri(pentadecyl)azanium
CID 87809127
dodecyl(triheptyl)azanium
CID 12049151

Frequently Asked Questions

What is the IUPAC name of tris(3-amino-3-oxopropyl)-octadecylazanium?
The IUPAC name of tris(3-amino-3-oxopropyl)-octadecylazanium (CID 71341834) is tris(3-amino-3-oxopropyl)-octadecylazanium.
What is the SMILES notation for tris(3-amino-3-oxopropyl)-octadecylazanium?
The canonical SMILES for tris(3-amino-3-oxopropyl)-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](CCC(N)=O)(CCC(N)=O)CCC(N)=O.
What is the InChIKey of tris(3-amino-3-oxopropyl)-octadecylazanium?
The InChIKey is MWVVYVNATZBAGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H54N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31(22-18-25(28)32,23-19-26(29)33)24-20-27(30)34/h2-24H2,1H3,(H5-,28,29,30,32,33,34)/p+1.
What are the key properties of tris(3-amino-3-oxopropyl)-octadecylazanium?
tris(3-amino-3-oxopropyl)-octadecylazanium has a molecular weight of 483.76 g/mol, XLogP of 4.69, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-amino-3-oxopropyl)-octadecylazanium is sourced from PubChem (CID 71341834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).