N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C30H35NO2 — CID 87584620

IUPACN-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)c2ccccc12
InChIInChI=1S/C30H35NO2/c1-21(15-16-26-23(3)12-9-19-30(26,4)5)10-8-11-22(2)20-29(33)31-27-17-18-28(32)25-14-7-6-13-24(25)27/h6-8,10-11,13-18,20,32H,9,12,19H2,1-5H3,(H,31,33)
InChIKeyABYFTOLNIBSHLL-UHFFFAOYSA-N
MW441.62 g/mol
LogP8.02
Rot. Bonds6

About N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 87584620) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID87584620
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC NameN-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)c2ccccc12
InChIInChI=1S/C30H35NO2/c1-21(15-16-26-23(3)12-9-19-30(26,4)5)10-8-11-22(2)20-29(33)31-27-17-18-28(32)25-14-7-6-13-24(25)27/h6-8,10-11,13-18,20,32H,9,12,19H2,1-5H3,(H,31,33)
InChIKeyABYFTOLNIBSHLL-UHFFFAOYSA-N
XLogP8.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 87584620) is N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)c2ccccc12.
What is the InChIKey of N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is ABYFTOLNIBSHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-21(15-16-26-23(3)12-9-19-30(26,4)5)10-8-11-22(2)20-29(33)31-27-17-18-28(32)25-14-7-6-13-24(25)27/h6-8,10-11,13-18,20,32H,9,12,19H2,1-5H3,(H,31,33).
What are the key properties of N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 441.62 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 87584620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).