25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene

C40H39FN2O+2 — CID 123296390

IUPAC25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)c1c([n+]3ccccc3c3cc(OC)ccc13)-c1ccc(F)c(c1-4)C2C
InChIInChI=1S/C40H39FN2O/c1-6-9-12-25-14-16-27-24(4)34-32(41)19-18-30-36(34)39-35(27)28(25)20-22-43(39)40(7-2,8-3)37-29-17-15-26(44-5)23-31(29)33-13-10-11-21-42(33)38(30)37/h10-11,13-24H,6-9,12H2,1-5H3/q+2
InChIKeyUYLGNEQDBPPTNZ-UHFFFAOYSA-N
MW582.76 g/mol
LogP9.19
Rot. Bonds6

About 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene

25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene (PubChem CID 123296390) has the molecular formula C40H39FN2O+2 and a molecular weight of 582.76 g/mol. Its IUPAC name is 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene.

Molecular Properties

Compound Name25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene
PubChem CID123296390
Molecular FormulaC40H39FN2O+2
Molecular Weight582.76 g/mol
Exact Mass582.30
IUPAC Name25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)c1c([n+]3ccccc3c3cc(OC)ccc13)-c1ccc(F)c(c1-4)C2C
InChIInChI=1S/C40H39FN2O/c1-6-9-12-25-14-16-27-24(4)34-32(41)19-18-30-36(34)39-35(27)28(25)20-22-43(39)40(7-2,8-3)37-29-17-15-26(44-5)23-31(29)33-13-10-11-21-42(33)38(30)37/h10-11,13-24H,6-9,12H2,1-5H3/q+2
InChIKeyUYLGNEQDBPPTNZ-UHFFFAOYSA-N
XLogP9.19
TPSA17.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 59.19
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 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene with MolForge

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Related Compounds

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3,4,10,11-Tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium
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3,4,10,11-Tetramethoxy-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium chloride
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Frequently Asked Questions

What is the IUPAC name of 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene?
The IUPAC name of 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene (CID 123296390) is 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene.
What is the SMILES notation for 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene?
The canonical SMILES for 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)c1c([n+]3ccccc3c3cc(OC)ccc13)-c1ccc(F)c(c1-4)C2C.
What is the InChIKey of 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene?
The InChIKey is UYLGNEQDBPPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN2O/c1-6-9-12-25-14-16-27-24(4)34-32(41)19-18-30-36(34)39-35(27)28(25)20-22-43(39)40(7-2,8-3)37-29-17-15-26(44-5)23-31(29)33-13-10-11-21-42(33)38(30)37/h10-11,13-24H,6-9,12H2,1-5H3/q+2.
What are the key properties of 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene?
25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene has a molecular weight of 582.76 g/mol, XLogP of 9.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25-butyl-20,20-diethyl-2-fluoro-15-methoxy-32-methyl-7,21-diazoniaoctacyclo[26.3.1.05,31.06,19.07,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),6(19),7,9,11,13(18),14,16,21(30),22,24,26,28-pentadecaene is sourced from PubChem (CID 123296390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).