[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate

C29H42N4O6 — CID 88902719

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)NC2=NCN(C3CC(O)C(CO)O3)C(=O)N2)C(C)(C)CCC1
InChIInChI=1S/C29H42N4O6/c1-19(11-12-22-21(3)10-7-14-29(22,4)5)8-6-9-20(2)13-15-38-28(37)32-26-30-18-33(27(36)31-26)25-16-23(35)24(17-34)39-25/h6,8-9,11-13,23-25,34-35H,7,10,14-18H2,1-5H3,(H2,30,31,32,36,37)/b9-6+,12-11+,19-8+,20-13+
InChIKeyAHCFBKSQGJLOAD-GOJWRCSBSA-N
MW542.68 g/mol
LogP4.05
Rot. Bonds8

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate (PubChem CID 88902719) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 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-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate
PubChem CID88902719
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)NC2=NCN(C3CC(O)C(CO)O3)C(=O)N2)C(C)(C)CCC1
InChIInChI=1S/C29H42N4O6/c1-19(11-12-22-21(3)10-7-14-29(22,4)5)8-6-9-20(2)13-15-38-28(37)32-26-30-18-33(27(36)31-26)25-16-23(35)24(17-34)39-25/h6,8-9,11-13,23-25,34-35H,7,10,14-18H2,1-5H3,(H2,30,31,32,36,37)/b9-6+,12-11+,19-8+,20-13+
InChIKeyAHCFBKSQGJLOAD-GOJWRCSBSA-N
XLogP4.05
TPSA132.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate with MolForge

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Related Compounds

[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173343349
(3R,4S,5S,6S)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 58942702
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10344311
tert-butyl-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-dimethylsilane
CID 10916393
4-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 54518127
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate
CID 22182702
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;1,3,3-trimethyl-2-[(1E,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 135506447

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-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate (CID 88902719) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate.
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-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)NC2=NCN(C3CC(O)C(CO)O3)C(=O)N2)C(C)(C)CCC1.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate?
The InChIKey is AHCFBKSQGJLOAD-GOJWRCSBSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-19(11-12-22-21(3)10-7-14-29(22,4)5)8-6-9-20(2)13-15-38-28(37)32-26-30-18-33(27(36)31-26)25-16-23(35)24(17-34)39-25/h6,8-9,11-13,23-25,34-35H,7,10,14-18H2,1-5H3,(H2,30,31,32,36,37)/b9-6+,12-11+,19-8+,20-13+.
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-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate has a molecular weight of 542.68 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-tetraenyl] N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 88902719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).