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

C41H41FN2O+2 — CID 123446632

IUPAC26-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
SMILESCCCCc1cc2c3c4[n+](ccc3c1)-c1c([n+]3ccccc3c3cc(OC)ccc13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C41H41FN2O/c1-7-10-13-25-22-26-19-21-44-37-28-16-15-27(45-6)24-29(28)33-14-11-12-20-43(33)39(37)41(8-2,9-3)30-17-18-32(42)36-35(30)38(44)34(26)31(23-25)40(36,4)5/h11-12,14-24H,7-10,13H2,1-6H3/q+2
InChIKeyXHXCGNLMRBWNKS-UHFFFAOYSA-N
MW596.79 g/mol
LogP9.22
Rot. Bonds6

About 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

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 (PubChem CID 123446632) has the molecular formula C41H41FN2O+2 and a molecular weight of 596.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26-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
PubChem CID123446632
Molecular FormulaC41H41FN2O+2
Molecular Weight596.79 g/mol
Exact Mass596.32
IUPAC Name26-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
SMILESCCCCc1cc2c3c4[n+](ccc3c1)-c1c([n+]3ccccc3c3cc(OC)ccc13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C41H41FN2O/c1-7-10-13-25-22-26-19-21-44-37-28-16-15-27(45-6)24-29(28)33-14-11-12-20-43(33)39(37)41(8-2,9-3)30-17-18-32(42)36-35(30)38(44)34(26)31(23-25)40(36,4)5/h11-12,14-24H,7-10,13H2,1-6H3/q+2
InChIKeyXHXCGNLMRBWNKS-UHFFFAOYSA-N
XLogP9.22
TPSA17.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.79
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-butyl-11,11-diethyl-15-fluoro-20,20-dimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
CID 123737340
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
3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-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),9,12(17),13,15-nonaene
CID 123896077
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
14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-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 123473331
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
11,16-dibutyl-3-(3-ethylpentan-3-yl)-8,8-dimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 123304383
3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123953483
3-butyl-11-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-9,9-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),10,12(17),13,15-nonaene
CID 123799848
3'-butyl-10,11',11'-triethyl-20',20'-dimethylspiro[7H-benzo[a]quinolizin-5-ium-6,10'-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12,14,16-octaene]
CID 123822316
12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one
CID 123320543
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc2c3c4[n+](ccc3c1)-c1c([n+]3ccccc3c3cc(OC)ccc13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 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?
The InChIKey is XHXCGNLMRBWNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FN2O/c1-7-10-13-25-22-26-19-21-44-37-28-16-15-27(45-6)24-29(28)33-14-11-12-20-43(33)39(37)41(8-2,9-3)30-17-18-32(42)36-35(30)38(44)34(26)31(23-25)40(36,4)5/h11-12,14-24H,7-10,13H2,1-6H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 596.79 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123446632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).