2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate

C50H55ClN4O4 — CID 11104793

IUPAC2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate
SMILESCCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3C(c3ccccc3)=C(c3ccccc3)n3c(c(CC)c(CC)/c3=C/C3=[NH+]/C(=C\C1=N2)C(CC)=C3CC)=C4.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C50H54N4.ClHO4/c1-9-33-35(11-3)43-28-45-37(13-5)39(15-7)47-30-48-40(16-8)38(14-6)46(29-44-36(12-4)34(10-2)42(52-44)27-41(33)51-43)54(48)50(32-25-21-18-22-26-32)49(53(45)47)31-23-19-17-20-24-31;2-1(3,4)5/h17-30H,9-16H2,1-8H3;(H,2,3,4,5)/b41-27+,42-27+,43-28+,44-29+,45-28-,46-29-;
InChIKeyNXRWHWKJBPMTGP-JVFTTZGTSA-N
MW811.47 g/mol
LogP4.09
Rot. Bonds10

About 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate

2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate (PubChem CID 11104793) has the molecular formula C50H55ClN4O4 and a molecular weight of 811.47 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate
PubChem CID11104793
Molecular FormulaC50H55ClN4O4
Molecular Weight811.47 g/mol
Exact Mass810.39
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate
SMILESCCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3C(c3ccccc3)=C(c3ccccc3)n3c(c(CC)c(CC)/c3=C/C3=[NH+]/C(=C\C1=N2)C(CC)=C3CC)=C4.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C50H54N4.ClHO4/c1-9-33-35(11-3)43-28-45-37(13-5)39(15-7)47-30-48-40(16-8)38(14-6)46(29-44-36(12-4)34(10-2)42(52-44)27-41(33)51-43)54(48)50(32-25-21-18-22-26-32)49(53(45)47)31-23-19-17-20-24-31;2-1(3,4)5/h17-30H,9-16H2,1-8H3;(H,2,3,4,5)/b41-27+,42-27+,43-28+,44-29+,45-28-,46-29-;
InChIKeyNXRWHWKJBPMTGP-JVFTTZGTSA-N
XLogP4.09
TPSA128.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500811.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate (CID 11104793) is 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate is CCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3C(c3ccccc3)=C(c3ccccc3)n3c(c(CC)c(CC)/c3=C/C3=[NH+]/C(=C\C1=N2)C(CC)=C3CC)=C4.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate?
The InChIKey is NXRWHWKJBPMTGP-JVFTTZGTSA-N. The full InChI is InChI=1S/C50H54N4.ClHO4/c1-9-33-35(11-3)43-28-45-37(13-5)39(15-7)47-30-48-40(16-8)38(14-6)46(29-44-36(12-4)34(10-2)42(52-44)27-41(33)51-43)54(48)50(32-25-21-18-22-26-32)49(53(45)47)31-23-19-17-20-24-31;2-1(3,4)5/h17-30H,9-16H2,1-8H3;(H,2,3,4,5)/b41-27+,42-27+,43-28+,44-29+,45-28-,46-29-;.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate?
2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate has a molecular weight of 811.47 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-21,22-diphenyl-20,23,25-triaza-26-azoniahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18,21-dodecaene perchlorate is sourced from PubChem (CID 11104793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).