ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine

C17H23N3 — CID 145073833

IUPACethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
SMILESC=C/C(=C\CC)C1C#CC(N)N2C=CC=CC2=N1.CC
InChIInChI=1S/C15H17N3.C2H6/c1-3-7-12(4-2)13-9-10-14(16)18-11-6-5-8-15(18)17-13;1-2/h4-8,11,13-14H,2-3,16H2,1H3;1-2H3/b12-7+;
InChIKeyYLNJQQSCXMQVOU-RRAJOLSVSA-N
MW269.39 g/mol
LogP2.99
Rot. Bonds3

About ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine

ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine (PubChem CID 145073833) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine.

Molecular Properties

Compound Nameethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
PubChem CID145073833
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Nameethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
SMILESC=C/C(=C\CC)C1C#CC(N)N2C=CC=CC2=N1.CC
InChIInChI=1S/C15H17N3.C2H6/c1-3-7-12(4-2)13-9-10-14(16)18-11-6-5-8-15(18)17-13;1-2/h4-8,11,13-14H,2-3,16H2,1H3;1-2H3/b12-7+;
InChIKeyYLNJQQSCXMQVOU-RRAJOLSVSA-N
XLogP2.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N'-[[ethenyl(ethyl)amino]methyl]-3,4-dimethyl-N-prop-2-ynylpenta-2,4-dienimidamide
CID 174093674
3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine
CID 142511024
5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
CID 145073834

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
The IUPAC name of ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine (CID 145073833) is ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine.
What is the SMILES notation for ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
The canonical SMILES for ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine is C=C/C(=C\CC)C1C#CC(N)N2C=CC=CC2=N1.CC.
What is the InChIKey of ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
The InChIKey is YLNJQQSCXMQVOU-RRAJOLSVSA-N. The full InChI is InChI=1S/C15H17N3.C2H6/c1-3-7-12(4-2)13-9-10-14(16)18-11-6-5-8-15(18)17-13;1-2/h4-8,11,13-14H,2-3,16H2,1H3;1-2H3/b12-7+;.
What are the key properties of ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine has a molecular weight of 269.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine is sourced from PubChem (CID 145073833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).