4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C41H45FN2O+2 — CID 123334442

IUPAC4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(c1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C41H45FN2O/c1-8-11-14-26-16-20-32-35-28(26)22-24-44-39(35)36-30(19-21-33(42)38(36)40(32,4)5)37(41(44,9-2)10-3)29-18-17-27(45-7)25-31(29)34-15-12-13-23-43(34)6/h12-13,15-25,37H,8-11,14H2,1-7H3/q+2
InChIKeyPDRFFGADWKTUFC-UHFFFAOYSA-N
MW600.82 g/mol
LogP9.08
Rot. Bonds8

About 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (PubChem CID 123334442) has the molecular formula C41H45FN2O+2 and a molecular weight of 600.82 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
PubChem CID123334442
Molecular FormulaC41H45FN2O+2
Molecular Weight600.82 g/mol
Exact Mass600.35
IUPAC Name4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(c1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C41H45FN2O/c1-8-11-14-26-16-20-32-35-28(26)22-24-44-39(35)36-30(19-21-33(42)38(36)40(32,4)5)37(41(44,9-2)10-3)29-18-17-27(45-7)25-31(29)34-15-12-13-23-43(34)6/h12-13,15-25,37H,8-11,14H2,1-7H3/q+2
InChIKeyPDRFFGADWKTUFC-UHFFFAOYSA-N
XLogP9.08
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.82
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123678163
4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
CID 123981884
3-butyl-9,10-diethyl-14-fluoro-4,9,10,19,19-pentamethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123856737
29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene
CID 123249316
26-butyl-6,6-diethyl-2-fluoro-16-methoxy-32,32-dimethyl-8,21-diazoniaoctacyclo[26.3.1.05,31.07,20.08,13.014,19.021,30.024,29]dotriaconta-1,3,5(31),7(20),8,10,12,14(19),15,17,21(30),22,24,26,28-pentadecaene
CID 123446632
4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 176956273
2-(2-ethyl-5-methoxyphenyl)-1-methylpyridin-1-ium
CID 91247479
13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
CID 123670841
4-[(3-butyl-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-10-yl)methyl]-N,N-dimethyl-3-(1-methylpyridin-1-ium-2-yl)aniline
CID 123806747
2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one
CID 156896733
1,2-dibutyl-4-methoxybenzene
CID 153315966
N-[(2-butyl-5-methoxyphenyl)methyl]butanamide
CID 71107303

Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The IUPAC name of 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (CID 123334442) is 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The canonical SMILES for 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(c1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The InChIKey is PDRFFGADWKTUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN2O/c1-8-11-14-26-16-20-32-35-28(26)22-24-44-39(35)36-30(19-21-33(42)38(36)40(32,4)5)37(41(44,9-2)10-3)29-18-17-27(45-7)25-31(29)34-15-12-13-23-43(34)6/h12-13,15-25,37H,8-11,14H2,1-7H3/q+2.
What are the key properties of 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene has a molecular weight of 600.82 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,9-diethyl-14-fluoro-10-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123334442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).