2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium

C8H18N3+ — CID 142565319

IUPAC2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium
SMILESC/C=C(\C=C/[NH2+]CCN)NC
InChIInChI=1S/C8H17N3/c1-3-8(10-2)4-6-11-7-5-9/h3-4,6,10-11H,5,7,9H2,1-2H3/p+1/b6-4-,8-3+
InChIKeyPUASEDHFEJOIDG-MROOEUIUSA-O
MW156.25 g/mol
LogP-0.85
Rot. Bonds5

About 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium

2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium (PubChem CID 142565319) has the molecular formula C8H18N3+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium.

Molecular Properties

Compound Name2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium
PubChem CID142565319
Molecular FormulaC8H18N3+
Molecular Weight156.25 g/mol
Exact Mass156.15
IUPAC Name2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium
SMILESC/C=C(\C=C/[NH2+]CCN)NC
InChIInChI=1S/C8H17N3/c1-3-8(10-2)4-6-11-7-5-9/h3-4,6,10-11H,5,7,9H2,1-2H3/p+1/b6-4-,8-3+
InChIKeyPUASEDHFEJOIDG-MROOEUIUSA-O
XLogP-0.85
TPSA54.66 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium?
The IUPAC name of 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium (CID 142565319) is 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium.
What is the SMILES notation for 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium?
The canonical SMILES for 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium is C/C=C(\C=C/[NH2+]CCN)NC.
What is the InChIKey of 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium?
The InChIKey is PUASEDHFEJOIDG-MROOEUIUSA-O. The full InChI is InChI=1S/C8H17N3/c1-3-8(10-2)4-6-11-7-5-9/h3-4,6,10-11H,5,7,9H2,1-2H3/p+1/b6-4-,8-3+.
What are the key properties of 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium?
2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium has a molecular weight of 156.25 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-[(1Z,3E)-3-(methylamino)penta-1,3-dienyl]azanium is sourced from PubChem (CID 142565319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).