6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

C36H38F6NO2+ — CID 123367364

IUPAC6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCCCCc1ccc2cc3c(cc2c1)-c1ccc2ccccc2[n+]1C(C)(OC(C=C(OC)C(F)(F)F)C(F)(F)F)C3(CC)CC
InChIInChI=1S/C36H38F6NO2/c1-6-9-12-23-15-16-25-21-28-27(20-26(25)19-23)30-18-17-24-13-10-11-14-29(24)43(30)33(4,34(28,7-2)8-3)45-32(36(40,41)42)22-31(44-5)35(37,38)39/h10-11,13-22,32H,6-9,12H2,1-5H3/q+1
InChIKeyFEJBGQVVMSHGRR-UHFFFAOYSA-N
MW630.69 g/mol
LogP10.07
Rot. Bonds9

About 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (PubChem CID 123367364) has the molecular formula C36H38F6NO2+ and a molecular weight of 630.69 g/mol. Its IUPAC name is 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.

Molecular Properties

Compound Name6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
PubChem CID123367364
Molecular FormulaC36H38F6NO2+
Molecular Weight630.69 g/mol
Exact Mass630.28
IUPAC Name6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCCCCc1ccc2cc3c(cc2c1)-c1ccc2ccccc2[n+]1C(C)(OC(C=C(OC)C(F)(F)F)C(F)(F)F)C3(CC)CC
InChIInChI=1S/C36H38F6NO2/c1-6-9-12-23-15-16-25-21-28-27(20-26(25)19-23)30-18-17-24-13-10-11-14-29(24)43(30)33(4,34(28,7-2)8-3)45-32(36(40,41)42)22-31(44-5)35(37,38)39/h10-11,13-22,32H,6-9,12H2,1-5H3/q+1
InChIKeyFEJBGQVVMSHGRR-UHFFFAOYSA-N
XLogP10.07
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 510.07
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'}

Analyze 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene with MolForge

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Related Compounds

9-(4-Fluorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
CID 139216857
7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
CID 90936620
7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
CID 91257377
8,8-Diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene
CID 91595991
4-(4-Butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene
CID 123695301
14,15-Diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
CID 123955584
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
9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene
CID 135217050
9,10-Dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium
CID 157301482
2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium
CID 170122929
2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
CID 175623137
3-[[2-(3,5-Dimethylphenyl)-6-(trifluoromethyl)phenyl]methoxymethyl]-2-methylquinoline
CID 132570727

Frequently Asked Questions

What is the IUPAC name of 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The IUPAC name of 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (CID 123367364) is 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.
What is the SMILES notation for 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The canonical SMILES for 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is CCCCc1ccc2cc3c(cc2c1)-c1ccc2ccccc2[n+]1C(C)(OC(C=C(OC)C(F)(F)F)C(F)(F)F)C3(CC)CC.
What is the InChIKey of 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The InChIKey is FEJBGQVVMSHGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6NO2/c1-6-9-12-23-15-16-25-21-28-27(20-26(25)19-23)30-18-17-24-13-10-11-14-29(24)43(30)33(4,34(28,7-2)8-3)45-32(36(40,41)42)22-31(44-5)35(37,38)39/h10-11,13-22,32H,6-9,12H2,1-5H3/q+1.
What are the key properties of 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene has a molecular weight of 630.69 g/mol, XLogP of 10.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-12,12-diethyl-13-(1,1,1,5,5,5-hexafluoro-4-methoxypent-3-en-2-yl)oxy-13-methyl-14-azoniapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is sourced from PubChem (CID 123367364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).