[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium

C43H62N+ — CID 59381638

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium
SMILESC=C(/C=C\[N+](=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)CCC)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C43H62N/c1-12-31-44(32-27-36(4)19-13-17-34(2)23-25-40-38(6)21-15-29-42(40,8)9)33-28-37(5)20-14-18-35(3)24-26-41-39(7)22-16-30-43(41,10)11/h13-14,17-20,23-28,32-33H,4,12,15-16,21-22,29-31H2,1-3,5-11H3/q+1/b19-13+,20-14+,25-23+,26-24+,32-27-,34-17+,35-18+,37-28+,44-33+
InChIKeyXSFNAOQQRQGPBI-XLKXORRLSA-N
MW592.98 g/mol
LogP12.67
Rot. Bonds13

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium (PubChem CID 59381638) has the molecular formula C43H62N+ and a molecular weight of 592.98 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium
PubChem CID59381638
Molecular FormulaC43H62N+
Molecular Weight592.98 g/mol
Exact Mass592.49
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium
SMILESC=C(/C=C\[N+](=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)CCC)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C43H62N/c1-12-31-44(32-27-36(4)19-13-17-34(2)23-25-40-38(6)21-15-29-42(40,8)9)33-28-37(5)20-14-18-35(3)24-26-41-39(7)22-16-30-43(41,10)11/h13-14,17-20,23-28,32-33H,4,12,15-16,21-22,29-31H2,1-3,5-11H3/q+1/b19-13+,20-14+,25-23+,26-24+,32-27-,34-17+,35-18+,37-28+,44-33+
InChIKeyXSFNAOQQRQGPBI-XLKXORRLSA-N
XLogP12.67
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.98
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium (CID 59381638) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium is C=C(/C=C\[N+](=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)CCC)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium?
The InChIKey is XSFNAOQQRQGPBI-XLKXORRLSA-N. The full InChI is InChI=1S/C43H62N/c1-12-31-44(32-27-36(4)19-13-17-34(2)23-25-40-38(6)21-15-29-42(40,8)9)33-28-37(5)20-14-18-35(3)24-26-41-39(7)22-16-30-43(41,10)11/h13-14,17-20,23-28,32-33H,4,12,15-16,21-22,29-31H2,1-3,5-11H3/q+1/b19-13+,20-14+,25-23+,26-24+,32-27-,34-17+,35-18+,37-28+,44-33+.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium has a molecular weight of 592.98 g/mol, XLogP of 12.67, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-[(1Z,4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-1,4,6,8-tetraenyl]-propylazanium is sourced from PubChem (CID 59381638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).