(1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine

C16H20N2 — CID 88580763

IUPAC(1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine
SMILES[H]N=C(/C=C(\N)[C@H]1C=CC=CC1)/C(C=C)=C/C=C\C
InChIInChI=1S/C16H20N2/c1-3-5-9-13(4-2)15(17)12-16(18)14-10-7-6-8-11-14/h3-10,12,14,17H,2,11,18H2,1H3/b5-3-,13-9+,16-12-,17-15-/t14-/m0/s1
InChIKeyCPYPCXNTFAGSPN-GWGVGUFGSA-N
MW240.35 g/mol
LogP3.67
Rot. Bonds5

About (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine

(1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine (PubChem CID 88580763) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine
PubChem CID88580763
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name(1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine
SMILES[H]N=C(/C=C(\N)[C@H]1C=CC=CC1)/C(C=C)=C/C=C\C
InChIInChI=1S/C16H20N2/c1-3-5-9-13(4-2)15(17)12-16(18)14-10-7-6-8-11-14/h3-10,12,14,17H,2,11,18H2,1H3/b5-3-,13-9+,16-12-,17-15-/t14-/m0/s1
InChIKeyCPYPCXNTFAGSPN-GWGVGUFGSA-N
XLogP3.67
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine?
The IUPAC name of (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine (CID 88580763) is (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine.
What is the SMILES notation for (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine?
The canonical SMILES for (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine is [H]N=C(/C=C(\N)[C@H]1C=CC=CC1)/C(C=C)=C/C=C\C.
What is the InChIKey of (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine?
The InChIKey is CPYPCXNTFAGSPN-GWGVGUFGSA-N. The full InChI is InChI=1S/C16H20N2/c1-3-5-9-13(4-2)15(17)12-16(18)14-10-7-6-8-11-14/h3-10,12,14,17H,2,11,18H2,1H3/b5-3-,13-9+,16-12-,17-15-/t14-/m0/s1.
What are the key properties of (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine?
(1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine has a molecular weight of 240.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E,6Z)-1-[(1R)-cyclohexa-2,4-dien-1-yl]-4-ethenyl-3-iminoocta-1,4,6-trien-1-amine is sourced from PubChem (CID 88580763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).