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

C38H65NO — CID 91402828

IUPACN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C38H65NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(40)39-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3,(H,39,40)
InChIKeyNLWZZGQIZCXRIP-UHFFFAOYSA-N
MW551.94 g/mol
LogP11.90
Rot. Bonds22

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

N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide (PubChem CID 91402828) has the molecular formula C38H65NO and a molecular weight of 551.94 g/mol. Its IUPAC name is N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide.

Molecular Properties

Compound NameN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide
PubChem CID91402828
Molecular FormulaC38H65NO
Molecular Weight551.94 g/mol
Exact Mass551.51
IUPAC NameN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C38H65NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(40)39-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3,(H,39,40)
InChIKeyNLWZZGQIZCXRIP-UHFFFAOYSA-N
XLogP11.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 511.90
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]octadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]octadecanamide?
The IUPAC name of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide (CID 91402828) is N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide.
What is the SMILES notation for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide?
The canonical SMILES for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide?
The InChIKey is NLWZZGQIZCXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(40)39-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3,(H,39,40).
What are the key properties of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide?
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide has a molecular weight of 551.94 g/mol, XLogP of 11.90, 22 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]octadecanamide is sourced from PubChem (CID 91402828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).