3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate

C36H51ClO6 — CID 10508037

IUPAC3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate
SMILESCCCCCCCCCCCCCCCCCCc1c2c([o+]c3ccccc13)-c1ccc(OC)cc1CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H51O2.ClHO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32-33-22-19-20-23-35(33)38-36-31-27-25-30(37-2)28-29(31)24-26-34(32)36;2-1(3,4)5/h19-20,22-23,25,27-28H,3-18,21,24,26H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKCGGPTRPLSPTRH-UHFFFAOYSA-M
MW615.25 g/mol
LogP6.54
Rot. Bonds18

About 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate

3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate (PubChem CID 10508037) has the molecular formula C36H51ClO6 and a molecular weight of 615.25 g/mol. Its IUPAC name is 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate.

Molecular Properties

Compound Name3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate
PubChem CID10508037
Molecular FormulaC36H51ClO6
Molecular Weight615.25 g/mol
Exact Mass614.34
IUPAC Name3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate
SMILESCCCCCCCCCCCCCCCCCCc1c2c([o+]c3ccccc13)-c1ccc(OC)cc1CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H51O2.ClHO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32-33-22-19-20-23-35(33)38-36-31-27-25-30(37-2)28-29(31)24-26-34(32)36;2-1(3,4)5/h19-20,22-23,25,27-28H,3-18,21,24,26H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKCGGPTRPLSPTRH-UHFFFAOYSA-M
XLogP6.54
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.25
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate
CID 44889744
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
CID 43833401
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 27017806
2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium
CID 87620685
2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium
CID 87622802
5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene
CID 141373591
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
CID 174287506
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
3-methoxy-8-methyl-6,11-dihydro-5H-benzo[a]carbazole
CID 54511080
2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene
CID 139884041
7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene
CID 20737749
2-hexyl-4-phenylbenzene-1,3-diol
CID 23109189

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate?
The IUPAC name of 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate (CID 10508037) is 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate.
What is the SMILES notation for 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate?
The canonical SMILES for 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate is CCCCCCCCCCCCCCCCCCc1c2c([o+]c3ccccc13)-c1ccc(OC)cc1CC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate?
The InChIKey is KCGGPTRPLSPTRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51O2.ClHO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32-33-22-19-20-23-35(33)38-36-31-27-25-30(37-2)28-29(31)24-26-34(32)36;2-1(3,4)5/h19-20,22-23,25,27-28H,3-18,21,24,26H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate?
3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate has a molecular weight of 615.25 g/mol, XLogP of 6.54, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate is sourced from PubChem (CID 10508037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).