(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

C27H51N3 — CID 71596180

IUPAC(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCCCCCC)NC(=N1)N32
InChIInChI=1S/C27H51N3/c1-3-5-7-9-11-13-15-17-23-21-25-19-20-26-22-24(29-27(28-23)30(25)26)18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3,(H,28,29)/t23-,24+,25+,26-
InChIKeyUSOJEEVTCWTHED-FATVKVNYSA-N
MW417.73 g/mol
LogP7.59
Rot. Bonds16

About (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71596180) has the molecular formula C27H51N3 and a molecular weight of 417.73 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71596180
Molecular FormulaC27H51N3
Molecular Weight417.73 g/mol
Exact Mass417.41
IUPAC Name(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCCCCCC)NC(=N1)N32
InChIInChI=1S/C27H51N3/c1-3-5-7-9-11-13-15-17-23-21-25-19-20-26-22-24(29-27(28-23)30(25)26)18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3,(H,28,29)/t23-,24+,25+,26-
InChIKeyUSOJEEVTCWTHED-FATVKVNYSA-N
XLogP7.59
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene with MolForge

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Launch Full Analysis

Related Compounds

merobatzelladine B
CID 44195968
Batzelladine K
CID 49765265
(1R,4S,6R,10S)-6,10-dibutyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595964
(1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595965
10-Methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595969
10-Methyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595996
10-Methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596181
(1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596229
6-But-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596466
(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596519
(1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 10524605
(1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 10612809

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71596180) is (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCCCCCC)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is USOJEEVTCWTHED-FATVKVNYSA-N. The full InChI is InChI=1S/C27H51N3/c1-3-5-7-9-11-13-15-17-23-21-25-19-20-26-22-24(29-27(28-23)30(25)26)18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3,(H,28,29)/t23-,24+,25+,26-.
What are the key properties of (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 417.73 g/mol, XLogP of 7.59, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71596180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).