7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene

C53H74F5N2O+ — CID 11158737

IUPAC7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene
SMILESCCCCCCCCCCCCN1CC(C)(C)c2c3c(cc(C)c21)C(c1c(F)c(F)c(F)c(F)c1F)=c1cc(C)c2c(c1O3)C(C)(C)C[N+]=2CCCCCCCCCCCC
InChIInChI=1S/C53H74F5N2O/c1-9-11-13-15-17-19-21-23-25-27-29-59-33-52(5,6)41-48(59)35(3)31-37-39(40-43(54)45(56)47(58)46(57)44(40)55)38-32-36(4)49-42(51(38)61-50(37)41)53(7,8)34-60(49)30-28-26-24-22-20-18-16-14-12-10-2/h31-32H,9-30,33-34H2,1-8H3/q+1
InChIKeyJOAAAVZNTWKDCA-UHFFFAOYSA-N
MW850.18 g/mol
LogP14.07
Rot. Bonds23

About 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene

7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene (PubChem CID 11158737) has the molecular formula C53H74F5N2O+ and a molecular weight of 850.18 g/mol. Its IUPAC name is 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene.

Molecular Properties

Compound Name7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene
PubChem CID11158737
Molecular FormulaC53H74F5N2O+
Molecular Weight850.18 g/mol
Exact Mass849.57
IUPAC Name7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene
SMILESCCCCCCCCCCCCN1CC(C)(C)c2c3c(cc(C)c21)C(c1c(F)c(F)c(F)c(F)c1F)=c1cc(C)c2c(c1O3)C(C)(C)C[N+]=2CCCCCCCCCCCC
InChIInChI=1S/C53H74F5N2O/c1-9-11-13-15-17-19-21-23-25-27-29-59-33-52(5,6)41-48(59)35(3)31-37-39(40-43(54)45(56)47(58)46(57)44(40)55)38-32-36(4)49-42(51(38)61-50(37)41)53(7,8)34-60(49)30-28-26-24-22-20-18-16-14-12-10-2/h31-32H,9-30,33-34H2,1-8H3/q+1
InChIKeyJOAAAVZNTWKDCA-UHFFFAOYSA-N
XLogP14.07
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.18
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene?
The IUPAC name of 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene (CID 11158737) is 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene.
What is the SMILES notation for 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene?
The canonical SMILES for 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene is CCCCCCCCCCCCN1CC(C)(C)c2c3c(cc(C)c21)C(c1c(F)c(F)c(F)c(F)c1F)=c1cc(C)c2c(c1O3)C(C)(C)C[N+]=2CCCCCCCCCCCC.
What is the InChIKey of 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene?
The InChIKey is JOAAAVZNTWKDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74F5N2O/c1-9-11-13-15-17-19-21-23-25-27-29-59-33-52(5,6)41-48(59)35(3)31-37-39(40-43(54)45(56)47(58)46(57)44(40)55)38-32-36(4)49-42(51(38)61-50(37)41)53(7,8)34-60(49)30-28-26-24-22-20-18-16-14-12-10-2/h31-32H,9-30,33-34H2,1-8H3/q+1.
What are the key properties of 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene?
7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene has a molecular weight of 850.18 g/mol, XLogP of 14.07, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-didodecyl-5,5,9,15,19,19-hexamethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaene is sourced from PubChem (CID 11158737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).