(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C28H53N3 — CID 71596095

IUPAC(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCCCCCCC)NC(=N1)N32
InChIInChI=1S/C28H53N3/c1-3-5-7-9-11-13-15-18-24-22-26-20-17-21-27-23-25(30-28(29-24)31(26)27)19-16-14-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3,(H,29,30)/t24-,25+,26+,27-
InChIKeyBKBILGRSODDQJI-KNJLRNSFSA-N
MW431.75 g/mol
LogP7.98
Rot. Bonds16

About (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596095) has the molecular formula C28H53N3 and a molecular weight of 431.75 g/mol. Its IUPAC name is (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596095
Molecular FormulaC28H53N3
Molecular Weight431.75 g/mol
Exact Mass431.42
IUPAC Name(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCCCCCCC)NC(=N1)N32
InChIInChI=1S/C28H53N3/c1-3-5-7-9-11-13-15-18-24-22-26-20-17-21-27-23-25(30-28(29-24)31(26)27)19-16-14-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3,(H,29,30)/t24-,25+,26+,27-
InChIKeyBKBILGRSODDQJI-KNJLRNSFSA-N
XLogP7.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene with MolForge

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Launch Full Analysis

Related Compounds

merobatzelladine B
CID 44195968
11-Methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71595917
(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
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 (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596095) is (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CCCCCCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCCCCCCC)NC(=N1)N32.
What is the InChIKey of (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is BKBILGRSODDQJI-KNJLRNSFSA-N. The full InChI is InChI=1S/C28H53N3/c1-3-5-7-9-11-13-15-18-24-22-26-20-17-21-27-23-25(30-28(29-24)31(26)27)19-16-14-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3,(H,29,30)/t24-,25+,26+,27-.
What are the key properties of (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 431.75 g/mol, XLogP of 7.98, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).