N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide

C31H52N2 — CID 123384229

IUPACN'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide
SMILESCCCCCCCCCCCCCCCCC/C(N)=N\CC1=C(C)C=C=C(C)C(C)=C=CC1
InChIInChI=1S/C31H52N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(32)33-26-30-22-20-21-27(2)28(3)24-25-29(30)4/h20,25H,5-19,22-23,26H2,1-4H3,(H2,32,33)
InChIKeyVEDQJLAOIXRQPS-UHFFFAOYSA-N
MW452.77 g/mol
LogP9.53
Rot. Bonds18

About N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide

N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide (PubChem CID 123384229) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide.

Molecular Properties

Compound NameN'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide
PubChem CID123384229
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC NameN'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide
SMILESCCCCCCCCCCCCCCCCC/C(N)=N\CC1=C(C)C=C=C(C)C(C)=C=CC1
InChIInChI=1S/C31H52N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(32)33-26-30-22-20-21-27(2)28(3)24-25-29(30)4/h20,25H,5-19,22-23,26H2,1-4H3,(H2,32,33)
InChIKeyVEDQJLAOIXRQPS-UHFFFAOYSA-N
XLogP9.53
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide?
The IUPAC name of N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide (CID 123384229) is N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide.
What is the SMILES notation for N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide?
The canonical SMILES for N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide is CCCCCCCCCCCCCCCCC/C(N)=N\CC1=C(C)C=C=C(C)C(C)=C=CC1.
What is the InChIKey of N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide?
The InChIKey is VEDQJLAOIXRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(32)33-26-30-22-20-21-27(2)28(3)24-25-29(30)4/h20,25H,5-19,22-23,26H2,1-4H3,(H2,32,33).
What are the key properties of N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide?
N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide has a molecular weight of 452.77 g/mol, XLogP of 9.53, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide is sourced from PubChem (CID 123384229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).