12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene

C23H30FN2+ — CID 91356022

IUPAC12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene
SMILESCCCCc1c[n+]2c3c4c(c(F)ccc4ccn13)C(C)(CC)C2(C)CC
InChIInChI=1S/C23H30FN2/c1-6-9-10-17-15-26-21-19-16(13-14-25(17)21)11-12-18(24)20(19)22(4,7-2)23(26,5)8-3/h11-15H,6-10H2,1-5H3/q+1
InChIKeyIUGWSJIKGAFLQN-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.67
Rot. Bonds5

About 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene

12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene (PubChem CID 91356022) has the molecular formula C23H30FN2+ and a molecular weight of 353.51 g/mol. Its IUPAC name is 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene.

Molecular Properties

Compound Name12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene
PubChem CID91356022
Molecular FormulaC23H30FN2+
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene
SMILESCCCCc1c[n+]2c3c4c(c(F)ccc4ccn13)C(C)(CC)C2(C)CC
InChIInChI=1S/C23H30FN2/c1-6-9-10-17-15-26-21-19-16(13-14-25(17)21)11-12-18(24)20(19)22(4,7-2)23(26,5)8-3/h11-15H,6-10H2,1-5H3/q+1
InChIKeyIUGWSJIKGAFLQN-UHFFFAOYSA-N
XLogP5.67
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene?
The IUPAC name of 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene (CID 91356022) is 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene.
What is the SMILES notation for 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene?
The canonical SMILES for 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene is CCCCc1c[n+]2c3c4c(c(F)ccc4ccn13)C(C)(CC)C2(C)CC.
What is the InChIKey of 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene?
The InChIKey is IUGWSJIKGAFLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN2/c1-6-9-10-17-15-26-21-19-16(13-14-25(17)21)11-12-18(24)20(19)22(4,7-2)23(26,5)8-3/h11-15H,6-10H2,1-5H3/q+1.
What are the key properties of 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene?
12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene has a molecular weight of 353.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene is sourced from PubChem (CID 91356022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).