3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine

C21H26N2 — CID 88580795

IUPAC3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine
SMILES[H]/N=C(/CC(N)C1=CC=CC(C2=CCCC=C2)C1)C1=CCCC=C1
InChIInChI=1S/C21H26N2/c22-20(17-10-5-2-6-11-17)15-21(23)19-13-7-12-18(14-19)16-8-3-1-4-9-16/h3,5,7-13,18,21-22H,1-2,4,6,14-15,23H2/b22-20-
InChIKeyHOOWGKVBQSZSBE-XDOYNYLZSA-N
MW306.45 g/mol
LogP4.78
Rot. Bonds5

About 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine

3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine (PubChem CID 88580795) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine
PubChem CID88580795
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine
SMILES[H]/N=C(/CC(N)C1=CC=CC(C2=CCCC=C2)C1)C1=CCCC=C1
InChIInChI=1S/C21H26N2/c22-20(17-10-5-2-6-11-17)15-21(23)19-13-7-12-18(14-19)16-8-3-1-4-9-16/h3,5,7-13,18,21-22H,1-2,4,6,14-15,23H2/b22-20-
InChIKeyHOOWGKVBQSZSBE-XDOYNYLZSA-N
XLogP4.78
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine (CID 88580795) is 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine is [H]/N=C(/CC(N)C1=CC=CC(C2=CCCC=C2)C1)C1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine?
The InChIKey is HOOWGKVBQSZSBE-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H26N2/c22-20(17-10-5-2-6-11-17)15-21(23)19-13-7-12-18(14-19)16-8-3-1-4-9-16/h3,5,7-13,18,21-22H,1-2,4,6,14-15,23H2/b22-20-.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine?
3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine has a molecular weight of 306.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-1-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-iminopropan-1-amine is sourced from PubChem (CID 88580795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).