3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium

C17H36N4+4 — CID 163794993

IUPAC3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium
SMILESC=CC=C(C=C[NH2+]CCC[N+]1(C)CC[NH+](C)CC1)CC[NH3+]
InChIInChI=1S/C17H33N4/c1-4-6-17(7-9-18)8-11-19-10-5-14-21(3)15-12-20(2)13-16-21/h4,6,8,11,19H,1,5,7,9-10,12-16,18H2,2-3H3/q+1/p+3
InChIKeyJDWOXDIKIOZCDV-UHFFFAOYSA-Q
MW296.50 g/mol
LogP-1.83
Rot. Bonds9

About 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium

3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium (PubChem CID 163794993) has the molecular formula C17H36N4+4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium.

Molecular Properties

Compound Name3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium
PubChem CID163794993
Molecular FormulaC17H36N4+4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium
SMILESC=CC=C(C=C[NH2+]CCC[N+]1(C)CC[NH+](C)CC1)CC[NH3+]
InChIInChI=1S/C17H33N4/c1-4-6-17(7-9-18)8-11-19-10-5-14-21(3)15-12-20(2)13-16-21/h4,6,8,11,19H,1,5,7,9-10,12-16,18H2,2-3H3/q+1/p+3
InChIKeyJDWOXDIKIOZCDV-UHFFFAOYSA-Q
XLogP-1.83
TPSA48.69 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine
CID 89231415
(1E,3Z,5E)-3,6,7,7-tetramethyl-N-(2-piperidin-1-ylethyl)octa-1,3,5-trien-1-amine
CID 89355263
1-[(1R)-1-(1,2-dihydropyridin-4-yl)ethyl]-4-methylpiperazine
CID 132067167
3-[4-[1-[3-(dimethylamino)propyl]-2H-pyridin-4-yl]-2H-pyridin-1-yl]-N-methylpropan-1-amine
CID 134344412
1-(3,4-Dimethylcyclohexa-1,3-dien-1-yl)piperazine;ethane
CID 141806331
[(1Z,3Z)-3-(2-aminoethyl)penta-1,3-dienyl]-propylazanium;ethane;1,1,4-trimethylpiperazine-1,4-diium
CID 141949310
2-(1,4-dimethylpiperazin-2-yl)-N-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]ethanamine;ethane;methane;molecular hydrogen
CID 142067701
ethane;1-ethenyl-2-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazine;propane
CID 142075739
ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine
CID 142386338
ethane;N-ethyl-4-methyl-N-(2-piperazin-1-ylethyl)cyclohexa-1,3-dien-1-amine
CID 142482549
4,4-dimethyl-N-[2-[4-[(2E)-4-methylpenta-2,4-dienyl]piperazin-1-yl]ethyl]pent-1-en-2-amine
CID 142510814
1-[(1E,3Z,5Z)-4-methylocta-1,3,5-trienyl]piperazine
CID 142817935

Frequently Asked Questions

What is the IUPAC name of 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium?
The IUPAC name of 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium (CID 163794993) is 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium.
What is the SMILES notation for 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium?
The canonical SMILES for 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium is C=CC=C(C=C[NH2+]CCC[N+]1(C)CC[NH+](C)CC1)CC[NH3+].
What is the InChIKey of 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium?
The InChIKey is JDWOXDIKIOZCDV-UHFFFAOYSA-Q. The full InChI is InChI=1S/C17H33N4/c1-4-6-17(7-9-18)8-11-19-10-5-14-21(3)15-12-20(2)13-16-21/h4,6,8,11,19H,1,5,7,9-10,12-16,18H2,2-3H3/q+1/p+3.
What are the key properties of 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium?
3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium has a molecular weight of 296.50 g/mol, XLogP of -1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaniumylethyl)hexa-1,3,5-trienyl-[3-(1,4-dimethylpiperazine-1,4-diium-1-yl)propyl]azanium is sourced from PubChem (CID 163794993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).