(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene

C23H42N3+ — CID 101480506

IUPAC(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCC/C=C/CCC[C@H]1C[C@H]2CC[C@H]3C[C@H](CCCCCCC)NC(=[N+]23)N1
InChIInChI=1S/C23H41N3/c1-3-5-7-9-11-13-19-17-21-15-16-22-18-20(14-12-10-8-6-4-2)25-23(24-19)26(21)22/h5,7,19-22H,3-4,6,8-18H2,1-2H3,(H,24,25)/p+1/b7-5+/t19-,20-,21+,22-/m0/s1
InChIKeyRTIHUTXMEHQCPS-ONPGBMBLSA-O
MW360.61 g/mol
LogP5.11
Rot. Bonds11

About (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene

(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (PubChem CID 101480506) has the molecular formula C23H42N3+ and a molecular weight of 360.61 g/mol. Its IUPAC name is (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.

Molecular Properties

Compound Name(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
PubChem CID101480506
Molecular FormulaC23H42N3+
Molecular Weight360.61 g/mol
Exact Mass360.34
IUPAC Name(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCC/C=C/CCC[C@H]1C[C@H]2CC[C@H]3C[C@H](CCCCCCC)NC(=[N+]23)N1
InChIInChI=1S/C23H41N3/c1-3-5-7-9-11-13-19-17-21-15-16-22-18-20(14-12-10-8-6-4-2)25-23(24-19)26(21)22/h5,7,19-22H,3-4,6,8-18H2,1-2H3,(H,24,25)/p+1/b7-5+/t19-,20-,21+,22-/m0/s1
InChIKeyRTIHUTXMEHQCPS-ONPGBMBLSA-O
XLogP5.11
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene with MolForge

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Related Compounds

(1R,4S,6R,10R)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 44195966
10-Methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595998
(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596228
(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653534
6-Hept-4-enyl-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 74947851
(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 101399528
merobatzelladine A
CID 171120547

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The IUPAC name of (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (CID 101480506) is (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.
What is the SMILES notation for (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The canonical SMILES for (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is CC/C=C/CCC[C@H]1C[C@H]2CC[C@H]3C[C@H](CCCCCCC)NC(=[N+]23)N1.
What is the InChIKey of (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The InChIKey is RTIHUTXMEHQCPS-ONPGBMBLSA-O. The full InChI is InChI=1S/C23H41N3/c1-3-5-7-9-11-13-19-17-21-15-16-22-18-20(14-12-10-8-6-4-2)25-23(24-19)26(21)22/h5,7,19-22H,3-4,6,8-18H2,1-2H3,(H,24,25)/p+1/b7-5+/t19-,20-,21+,22-/m0/s1.
What are the key properties of (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene has a molecular weight of 360.61 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is sourced from PubChem (CID 101480506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).