(E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine

C19H26N2 — CID 138648869

IUPAC(E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine
SMILESC=CC(=C\N(C)C)/C(CC)=N/C1=C/C(C)=C\CC#CC1C
InChIInChI=1S/C19H26N2/c1-7-17(14-21(5)6)18(8-2)20-19-13-15(3)11-9-10-12-16(19)4/h7,11,13-14,16H,1,8-9H2,2-6H3/b15-11-,17-14+,19-13+,20-18+
InChIKeyBGFQCWYUPSJRBJ-WPEUTNDGSA-N
MW282.43 g/mol
LogP4.34
Rot. Bonds5

About (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine

(E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine (PubChem CID 138648869) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine
PubChem CID138648869
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name(E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine
SMILESC=CC(=C\N(C)C)/C(CC)=N/C1=C/C(C)=C\CC#CC1C
InChIInChI=1S/C19H26N2/c1-7-17(14-21(5)6)18(8-2)20-19-13-15(3)11-9-10-12-16(19)4/h7,11,13-14,16H,1,8-9H2,2-6H3/b15-11-,17-14+,19-13+,20-18+
InChIKeyBGFQCWYUPSJRBJ-WPEUTNDGSA-N
XLogP4.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine?
The IUPAC name of (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine (CID 138648869) is (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine.
What is the SMILES notation for (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine?
The canonical SMILES for (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine is C=CC(=C\N(C)C)/C(CC)=N/C1=C/C(C)=C\CC#CC1C.
What is the InChIKey of (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine?
The InChIKey is BGFQCWYUPSJRBJ-WPEUTNDGSA-N. The full InChI is InChI=1S/C19H26N2/c1-7-17(14-21(5)6)18(8-2)20-19-13-15(3)11-9-10-12-16(19)4/h7,11,13-14,16H,1,8-9H2,2-6H3/b15-11-,17-14+,19-13+,20-18+.
What are the key properties of (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine?
(E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine has a molecular weight of 282.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1E,3Z)-3,8-dimethylcycloocta-1,3-dien-6-yn-1-yl]imino-2-ethenyl-N,N-dimethylpent-1-en-1-amine is sourced from PubChem (CID 138648869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).