10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene

C41H49FNO2+ — CID 123971992

IUPAC10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene
SMILESCCCCc1ccc(-c2ccc3c(c2)-c2c(C)c(F)c4ccccc4[n+]2C2(CC)CC(OC(C)C=C(C)OC)CC32CC)cc1
InChIInChI=1S/C41H49FNO2/c1-8-11-14-30-17-19-31(20-18-30)32-21-22-36-35(24-32)39-29(6)38(42)34-15-12-13-16-37(34)43(39)41(10-3)26-33(25-40(36,41)9-2)45-28(5)23-27(4)44-7/h12-13,15-24,28,33H,8-11,14,25-26H2,1-7H3/q+1
InChIKeyMELPAZVATRMYHH-UHFFFAOYSA-N
MW606.85 g/mol
LogP10.14
Rot. Bonds10

About 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene

10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene (PubChem CID 123971992) has the molecular formula C41H49FNO2+ and a molecular weight of 606.85 g/mol. Its IUPAC name is 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene.

Molecular Properties

Compound Name10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene
PubChem CID123971992
Molecular FormulaC41H49FNO2+
Molecular Weight606.85 g/mol
Exact Mass606.37
IUPAC Name10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene
SMILESCCCCc1ccc(-c2ccc3c(c2)-c2c(C)c(F)c4ccccc4[n+]2C2(CC)CC(OC(C)C=C(C)OC)CC32CC)cc1
InChIInChI=1S/C41H49FNO2/c1-8-11-14-30-17-19-31(20-18-30)32-21-22-36-35(24-32)39-29(6)38(42)34-15-12-13-16-37(34)43(39)41(10-3)26-33(25-40(36,41)9-2)45-28(5)23-27(4)44-7/h12-13,15-24,28,33H,8-11,14,25-26H2,1-7H3/q+1
InChIKeyMELPAZVATRMYHH-UHFFFAOYSA-N
XLogP10.14
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene?
The IUPAC name of 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene (CID 123971992) is 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene.
What is the SMILES notation for 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene?
The canonical SMILES for 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene is CCCCc1ccc(-c2ccc3c(c2)-c2c(C)c(F)c4ccccc4[n+]2C2(CC)CC(OC(C)C=C(C)OC)CC32CC)cc1.
What is the InChIKey of 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene?
The InChIKey is MELPAZVATRMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FNO2/c1-8-11-14-30-17-19-31(20-18-30)32-21-22-36-35(24-32)39-29(6)38(42)34-15-12-13-16-37(34)43(39)41(10-3)26-33(25-40(36,41)9-2)45-28(5)23-27(4)44-7/h12-13,15-24,28,33H,8-11,14,25-26H2,1-7H3/q+1.
What are the key properties of 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene?
10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene has a molecular weight of 606.85 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-butylphenyl)-2,6-diethyl-15-fluoro-4-(4-methoxypent-3-en-2-yloxy)-14-methyl-1-azoniapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),7(12),8,10,14,16,18,20-octaene is sourced from PubChem (CID 123971992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).