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

C23H42N3+ — CID 171120547

IUPAC(1R,4S,6R,10R)-6-[(Z)-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+]32)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-/m1/s1
InChIKeyRTIHUTXMEHQCPS-CQKXHVGVSA-O
MW360.61 g/mol
LogP5.11
Rot. Bonds11

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

(1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (PubChem CID 171120547) has the molecular formula C23H42N3+ and a molecular weight of 360.61 g/mol. Its IUPAC name is (1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.

Molecular Properties

Compound Name(1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
PubChem CID171120547
Molecular FormulaC23H42N3+
Molecular Weight360.61 g/mol
Exact Mass360.34
IUPAC Name(1R,4S,6R,10R)-6-[(Z)-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+]32)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-/m1/s1
InChIKeyRTIHUTXMEHQCPS-CQKXHVGVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The IUPAC name of (1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (CID 171120547) is (1R,4S,6R,10R)-6-[(Z)-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 (1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The canonical SMILES for (1R,4S,6R,10R)-6-[(Z)-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+]32)N1.
What is the InChIKey of (1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The InChIKey is RTIHUTXMEHQCPS-CQKXHVGVSA-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-/m1/s1.
What are the key properties of (1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
(1R,4S,6R,10R)-6-[(Z)-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 (1R,4S,6R,10R)-6-[(Z)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is sourced from PubChem (CID 171120547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).