N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C25H38N2O2 — CID 54184331

IUPACN-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=CCCCC1(C)C)=CC=CC(C)=CC(=O)NCCCCC(N)C=O
InChIInChI=1S/C25H38N2O2/c1-20(14-15-22-12-5-7-16-25(22,3)4)10-9-11-21(2)18-24(29)27-17-8-6-13-23(26)19-28/h9-12,14-15,18-19,23H,5-8,13,16-17,26H2,1-4H3,(H,27,29)
InChIKeyPEAVVLDJGXTADW-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.94
Rot. Bonds11

About N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 54184331) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
PubChem CID54184331
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC NameN-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=CCCCC1(C)C)=CC=CC(C)=CC(=O)NCCCCC(N)C=O
InChIInChI=1S/C25H38N2O2/c1-20(14-15-22-12-5-7-16-25(22,3)4)10-9-11-21(2)18-24(29)27-17-8-6-13-23(26)19-28/h9-12,14-15,18-19,23H,5-8,13,16-17,26H2,1-4H3,(H,27,29)
InChIKeyPEAVVLDJGXTADW-UHFFFAOYSA-N
XLogP4.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The IUPAC name of N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 54184331) is N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The canonical SMILES for N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is CC(C=CC1=CCCCC1(C)C)=CC=CC(C)=CC(=O)NCCCCC(N)C=O.
What is the InChIKey of N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The InChIKey is PEAVVLDJGXTADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-20(14-15-22-12-5-7-16-25(22,3)4)10-9-11-21(2)18-24(29)27-17-8-6-13-23(26)19-28/h9-12,14-15,18-19,23H,5-8,13,16-17,26H2,1-4H3,(H,27,29).
What are the key properties of N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 398.59 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-6-oxohexyl)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 54184331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).