2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium

C43H62N+ — CID 59381631

IUPAC2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium
SMILESCCC[N+]1=CC=C(/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)CC1/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C43H62N/c1-11-29-44-30-26-38(21-13-17-34(3)23-25-41-37(6)20-15-28-43(41,9)10)32-39(44)31-35(4)18-12-16-33(2)22-24-40-36(5)19-14-27-42(40,7)8/h12-13,16-18,21-26,30-31,39H,11,14-15,19-20,27-29,32H2,1-10H3/q+1/b18-12+,21-13+,24-22+,25-23+,33-16+,34-17+,35-31+
InChIKeyKUBNOXQFSMKHEC-QWUMPSPGSA-N
MW592.98 g/mol
LogP12.30
Rot. Bonds11

About 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium

2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium (PubChem CID 59381631) has the molecular formula C43H62N+ and a molecular weight of 592.98 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium
PubChem CID59381631
Molecular FormulaC43H62N+
Molecular Weight592.98 g/mol
Exact Mass592.49
IUPAC Name2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium
SMILESCCC[N+]1=CC=C(/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)CC1/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C43H62N/c1-11-29-44-30-26-38(21-13-17-34(3)23-25-41-37(6)20-15-28-43(41,9)10)32-39(44)31-35(4)18-12-16-33(2)22-24-40-36(5)19-14-27-42(40,7)8/h12-13,16-18,21-26,30-31,39H,11,14-15,19-20,27-29,32H2,1-10H3/q+1/b18-12+,21-13+,24-22+,25-23+,33-16+,34-17+,35-31+
InChIKeyKUBNOXQFSMKHEC-QWUMPSPGSA-N
XLogP12.30
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.98
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium with MolForge

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Related Compounds

2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 170602364
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium (CID 59381631) is 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium is CCC[N+]1=CC=C(/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)CC1/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium?
The InChIKey is KUBNOXQFSMKHEC-QWUMPSPGSA-N. The full InChI is InChI=1S/C43H62N/c1-11-29-44-30-26-38(21-13-17-34(3)23-25-41-37(6)20-15-28-43(41,9)10)32-39(44)31-35(4)18-12-16-33(2)22-24-40-36(5)19-14-27-42(40,7)8/h12-13,16-18,21-26,30-31,39H,11,14-15,19-20,27-29,32H2,1-10H3/q+1/b18-12+,21-13+,24-22+,25-23+,33-16+,34-17+,35-31+.
What are the key properties of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium?
2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium has a molecular weight of 592.98 g/mol, XLogP of 12.30, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1-propyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 59381631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).