11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C20H37N3 — CID 71595917

IUPAC11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCCCCCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C20H37N3/c1-3-4-5-6-7-8-9-11-17-15-19-13-10-12-18-14-16(2)21-20(22-17)23(18)19/h16-19H,3-15H2,1-2H3,(H,21,22)
InChIKeyFMPUKGITLBYJFP-UHFFFAOYSA-N
MW319.54 g/mol
LogP4.86
Rot. Bonds8

About 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71595917) has the molecular formula C20H37N3 and a molecular weight of 319.54 g/mol. Its IUPAC name is 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71595917
Molecular FormulaC20H37N3
Molecular Weight319.54 g/mol
Exact Mass319.30
IUPAC Name11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCCCCCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C20H37N3/c1-3-4-5-6-7-8-9-11-17-15-19-13-10-12-18-14-16(2)21-20(22-17)23(18)19/h16-19H,3-15H2,1-2H3,(H,21,22)
InChIKeyFMPUKGITLBYJFP-UHFFFAOYSA-N
XLogP4.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

merobatzelladine B
CID 44195968
(3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596031
(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596059
(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596060
3-But-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596084
(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596095
11-Methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596290
(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596330
3-Butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596366
11-Methyl-3-pentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596425
6-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 66633673
1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
CID 126628701

Frequently Asked Questions

What is the IUPAC name of 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71595917) is 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CCCCCCCCCC1CC2CCCC3CC(C)NC(=N1)N23.
What is the InChIKey of 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is FMPUKGITLBYJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3/c1-3-4-5-6-7-8-9-11-17-15-19-13-10-12-18-14-16(2)21-20(22-17)23(18)19/h16-19H,3-15H2,1-2H3,(H,21,22).
What are the key properties of 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 319.54 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71595917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).