2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid

C35H32F3N2O5+ — CID 162450190

IUPAC2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1c(F)c(C(=O)O)c(F)c(F)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C
InChIInChI=1S/C35H31F3N2O5/c1-15-13-34(3,4)39(7)21-11-23-19(9-17(15)21)25(26-27(32(41)42)30(37)31(38)28(29(26)36)33(43)44)20-10-18-16(2)14-35(5,6)40(8)22(18)12-24(20)45-23/h9-14H,1-8H3,(H-,41,42,43,44)/p+1
InChIKeyDSIAUPJZCCONQQ-UHFFFAOYSA-O
MW617.64 g/mol
LogP5.80
Rot. Bonds3

About 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid

2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid (PubChem CID 162450190) has the molecular formula C35H32F3N2O5+ and a molecular weight of 617.64 g/mol. Its IUPAC name is 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid.

Molecular Properties

Compound Name2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid
PubChem CID162450190
Molecular FormulaC35H32F3N2O5+
Molecular Weight617.64 g/mol
Exact Mass617.23
IUPAC Name2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1c(F)c(C(=O)O)c(F)c(F)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C
InChIInChI=1S/C35H31F3N2O5/c1-15-13-34(3,4)39(7)21-11-23-19(9-17(15)21)25(26-27(32(41)42)30(37)31(38)28(29(26)36)33(43)44)20-10-18-16(2)14-35(5,6)40(8)22(18)12-24(20)45-23/h9-14H,1-8H3,(H-,41,42,43,44)/p+1
InChIKeyDSIAUPJZCCONQQ-UHFFFAOYSA-O
XLogP5.80
TPSA90.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid?
The IUPAC name of 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid (CID 162450190) is 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid.
What is the SMILES notation for 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid?
The canonical SMILES for 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid is CC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1c(F)c(C(=O)O)c(F)c(F)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C.
What is the InChIKey of 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid?
The InChIKey is DSIAUPJZCCONQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H31F3N2O5/c1-15-13-34(3,4)39(7)21-11-23-19(9-17(15)21)25(26-27(32(41)42)30(37)31(38)28(29(26)36)33(43)44)20-10-18-16(2)14-35(5,6)40(8)22(18)12-24(20)45-23/h9-14H,1-8H3,(H-,41,42,43,44)/p+1.
What are the key properties of 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid?
2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid has a molecular weight of 617.64 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid is sourced from PubChem (CID 162450190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).