3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine

C23H26N2 — CID 123394806

IUPAC3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine
SMILES[H]/N=C/C=C(C)C=CC(=C)C(=C=CCC1C#CCC=CC=C1C)/C(C)=N/[H]
InChIInChI=1S/C23H26N2/c1-18(16-17-24)14-15-20(3)23(21(4)25)13-9-12-22-11-8-6-5-7-10-19(22)2/h5,7,9-10,14-17,22,24-25H,3,6,12H2,1-2,4H3/b7-5?,15-14?,18-16?,19-10?,24-17+,25-21+
InChIKeyJMQYWNJXTGILTN-KYPVIOAKSA-N
MW330.48 g/mol
LogP5.73
Rot. Bonds7

About 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine

3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine (PubChem CID 123394806) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine.

Molecular Properties

Compound Name3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine
PubChem CID123394806
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine
SMILES[H]/N=C/C=C(C)C=CC(=C)C(=C=CCC1C#CCC=CC=C1C)/C(C)=N/[H]
InChIInChI=1S/C23H26N2/c1-18(16-17-24)14-15-20(3)23(21(4)25)13-9-12-22-11-8-6-5-7-10-19(22)2/h5,7,9-10,14-17,22,24-25H,3,6,12H2,1-2,4H3/b7-5?,15-14?,18-16?,19-10?,24-17+,25-21+
InChIKeyJMQYWNJXTGILTN-KYPVIOAKSA-N
XLogP5.73
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 123416375
(6E)-8-(5-iminopent-1-ynyl)-4-methyl-4,5-dihydro-2H-azocin-3-imine
CID 123449068
(2R,4Z,6Z,9E)-11-N,2,9-trimethyl-8-methylidenetrideca-4,6,9,12-tetraene-1,11-diimine
CID 138615063
(2Z,4Z,6E,8Z)-1-N,4,11-trimethyl-2-propan-2-yldodeca-2,4,6,8-tetraene-1,10-diimine
CID 167045478
[(1E)-6-[(E)-6-methylhept-2-en-2-yl]cycloocta-1,7-dien-4-yn-1-yl]methanimine
CID 173842304

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine?
The IUPAC name of 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine (CID 123394806) is 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine.
What is the SMILES notation for 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine?
The canonical SMILES for 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine is [H]/N=C/C=C(C)C=CC(=C)C(=C=CCC1C#CCC=CC=C1C)/C(C)=N/[H].
What is the InChIKey of 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine?
The InChIKey is JMQYWNJXTGILTN-KYPVIOAKSA-N. The full InChI is InChI=1S/C23H26N2/c1-18(16-17-24)14-15-20(3)23(21(4)25)13-9-12-22-11-8-6-5-7-10-19(22)2/h5,7,9-10,14-17,22,24-25H,3,6,12H2,1-2,4H3/b7-5?,15-14?,18-16?,19-10?,24-17+,25-21+.
What are the key properties of 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine?
3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine has a molecular weight of 330.48 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-(2-methylcycloocta-2,4-dien-7-yn-1-yl)prop-1-enylidene]-6-methylidenenona-2,4-diene-1,8-diimine is sourced from PubChem (CID 123394806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).