N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide

C36H61NO — CID 85426238

IUPACN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
InChIInChI=1S/C36H61NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(38)37-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3,(H,37,38)
InChIKeySFVRGFYPOTUCDU-UHFFFAOYSA-N
MW523.90 g/mol
LogP13.00
Rot. Bonds20

About N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide

N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide (PubChem CID 85426238) has the molecular formula C36H61NO and a molecular weight of 523.90 g/mol. Its IUPAC name is N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide.

Molecular Properties

Compound NameN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
PubChem CID85426238
Molecular FormulaC36H61NO
Molecular Weight523.90 g/mol
Exact Mass523.48
IUPAC NameN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
InChIInChI=1S/C36H61NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(38)37-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3,(H,37,38)
InChIKeySFVRGFYPOTUCDU-UHFFFAOYSA-N
XLogP13.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms38
Complexity805

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.90
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide with MolForge

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Launch Full Analysis

Related Compounds

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(+/-)N-(2-fluro-ethyl)-2,17,17-trimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
CID 5283441
(9Z,12Z)-N-(3,3-dimethylbutan-2-yl)octadeca-9,12-dienamide
CID 162675818
(2E,4E,6E,8E)-N-[12-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]dodecyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 53316785
(2E,4E,6E,8E)-N-(3,3-dimethylbutyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56676629
Retinamide, N-ethyl-, 13-cis-
CID 6437852
5,9-dimethyl-N-octyldec-8-enamide
CID 44561012
(1S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
CID 127042780
N-Acetylretinylamine
CID 20839428
Bis-retinamido methylpentane
CID 56602939
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CID 6505800

Frequently Asked Questions

What is the IUPAC name of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
The IUPAC name of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide (CID 85426238) is N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide.
What is the SMILES notation for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
The canonical SMILES for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C.
What is the InChIKey of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
The InChIKey is SFVRGFYPOTUCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(38)37-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3,(H,37,38).
What are the key properties of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide has a molecular weight of 523.90 g/mol, XLogP of 13.00, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide is sourced from PubChem (CID 85426238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).