(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine

C18H24N4 — CID 143339128

IUPAC(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine
SMILESC=CCNC1=N/C/C(C2=CCC=CCC2)=C\C/C(C(=C)N)=N\1
InChIInChI=1S/C18H24N4/c1-3-12-20-18-21-13-16(10-11-17(22-18)14(2)19)15-8-6-4-5-7-9-15/h3-5,8,10H,1-2,6-7,9,11-13,19H2,(H,20,21)/b16-10+,22-17+
InChIKeyODHXYBWSJRGHAY-SHHSRAAISA-N
MW296.42 g/mol
LogP3.03
Rot. Bonds4

About (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine

(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine (PubChem CID 143339128) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine.

Molecular Properties

Compound Name(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine
PubChem CID143339128
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine
SMILESC=CCNC1=N/C/C(C2=CCC=CCC2)=C\C/C(C(=C)N)=N\1
InChIInChI=1S/C18H24N4/c1-3-12-20-18-21-13-16(10-11-17(22-18)14(2)19)15-8-6-4-5-7-9-15/h3-5,8,10H,1-2,6-7,9,11-13,19H2,(H,20,21)/b16-10+,22-17+
InChIKeyODHXYBWSJRGHAY-SHHSRAAISA-N
XLogP3.03
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine with MolForge

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Related Compounds

(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene
CID 143339127
2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine
CID 143612992
2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine
CID 146329027
2-ethenyl-1-[(4E)-4-ethenylhepta-1,4,6-trien-3-ylidene]-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine
CID 174358814

Frequently Asked Questions

What is the IUPAC name of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine?
The IUPAC name of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine (CID 143339128) is (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine.
What is the SMILES notation for (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine?
The canonical SMILES for (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine is C=CCNC1=N/C/C(C2=CCC=CCC2)=C\C/C(C(=C)N)=N\1.
What is the InChIKey of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine?
The InChIKey is ODHXYBWSJRGHAY-SHHSRAAISA-N. The full InChI is InChI=1S/C18H24N4/c1-3-12-20-18-21-13-16(10-11-17(22-18)14(2)19)15-8-6-4-5-7-9-15/h3-5,8,10H,1-2,6-7,9,11-13,19H2,(H,20,21)/b16-10+,22-17+.
What are the key properties of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine?
(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine has a molecular weight of 296.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine is sourced from PubChem (CID 143339128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).