tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium

C18H33N4+ — CID 87628846

IUPACtris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium
SMILESC=Cc1ccc(C[N+](CCCN)(CCCN)CCCN)cc1
InChIInChI=1S/C18H33N4/c1-2-17-6-8-18(9-7-17)16-22(13-3-10-19,14-4-11-20)15-5-12-21/h2,6-9H,1,3-5,10-16,19-21H2/q+1
InChIKeyJXNAGIRWZKZAAR-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.69
Rot. Bonds12

About tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium

tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium (PubChem CID 87628846) has the molecular formula C18H33N4+ and a molecular weight of 305.49 g/mol. Its IUPAC name is tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium.

Molecular Properties

Compound Nametris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium
PubChem CID87628846
Molecular FormulaC18H33N4+
Molecular Weight305.49 g/mol
Exact Mass305.27
IUPAC Nametris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium
SMILESC=Cc1ccc(C[N+](CCCN)(CCCN)CCCN)cc1
InChIInChI=1S/C18H33N4/c1-2-17-6-8-18(9-7-17)16-22(13-3-10-19,14-4-11-20)15-5-12-21/h2,6-9H,1,3-5,10-16,19-21H2/q+1
InChIKeyJXNAGIRWZKZAAR-UHFFFAOYSA-N
XLogP1.69
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl)methyl-diethyl-octadecylazanium
CID 176773546
(4-ethenylphenyl)methyl-triethylazanium bromide
CID 11437971
3-[(4-ethenylphenyl)methoxy]propan-1-amine
CID 164938330
6-(4-ethenylphenyl)hexan-1-amine;hydrochloride
CID 71420169
(4-ethenylphenyl)methyl-tris[2-(2-methoxyethoxy)ethyl]azanium
CID 86640937
16-[(4-ethenylphenyl)methoxy]hexadecan-1-amine
CID 176835378
(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride
CID 18793272
(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide
CID 139678038
1,4-bis[(4-ethenylphenyl)methyl]benzene
CID 20738932
1-ethenyl-4-[[4-[[4-[(4-ethenylphenyl)methyl]phenyl]methyl]phenyl]methyl]benzene
CID 163649628
4-(4-ethenylphenyl)pentan-1-amine
CID 156902125
(4-ethenylphenyl)methylazanium
CID 86307073

Frequently Asked Questions

What is the IUPAC name of tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium?
The IUPAC name of tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium (CID 87628846) is tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium.
What is the SMILES notation for tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium?
The canonical SMILES for tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium is C=Cc1ccc(C[N+](CCCN)(CCCN)CCCN)cc1.
What is the InChIKey of tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium?
The InChIKey is JXNAGIRWZKZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N4/c1-2-17-6-8-18(9-7-17)16-22(13-3-10-19,14-4-11-20)15-5-12-21/h2,6-9H,1,3-5,10-16,19-21H2/q+1.
What are the key properties of tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium?
tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium has a molecular weight of 305.49 g/mol, XLogP of 1.69, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium is sourced from PubChem (CID 87628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).