21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene

C45H33N2+ — CID 170930570

IUPAC21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene
SMILESCC1=[N+]2c3c(-c4ccccc4)cccc3-c3ccccc3-c3ccccc3-c3cccc(c32)-c2ccccc2N1c1ccccc1C
InChIInChI=1S/C45H33N2/c1-30-16-6-12-28-42(30)46-31(2)47-44-33(32-17-4-3-5-18-32)24-14-25-39(44)36-21-9-7-19-34(36)35-20-8-10-22-37(35)40-26-15-27-41(45(40)47)38-23-11-13-29-43(38)46/h3-29H,1-2H3/q+1
InChIKeyIDQFCIHCEAKAFR-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.05
Rot. Bonds2

About 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene

21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene (PubChem CID 170930570) has the molecular formula C45H33N2+ and a molecular weight of 601.77 g/mol. Its IUPAC name is 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Name21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene
PubChem CID170930570
Molecular FormulaC45H33N2+
Molecular Weight601.77 g/mol
Exact Mass601.26
IUPAC Name21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene
SMILESCC1=[N+]2c3c(-c4ccccc4)cccc3-c3ccccc3-c3ccccc3-c3cccc(c32)-c2ccccc2N1c1ccccc1C
InChIInChI=1S/C45H33N2/c1-30-16-6-12-28-42(30)46-31(2)47-44-33(32-17-4-3-5-18-32)24-14-25-39(44)36-21-9-7-19-34(36)35-20-8-10-22-37(35)40-26-15-27-41(45(40)47)38-23-11-13-29-43(38)46/h3-29H,1-2H3/q+1
InChIKeyIDQFCIHCEAKAFR-UHFFFAOYSA-N
XLogP12.05
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene?
The IUPAC name of 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene (CID 170930570) is 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene.
What is the SMILES notation for 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene?
The canonical SMILES for 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene is CC1=[N+]2c3c(-c4ccccc4)cccc3-c3ccccc3-c3ccccc3-c3cccc(c32)-c2ccccc2N1c1ccccc1C.
What is the InChIKey of 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene?
The InChIKey is IDQFCIHCEAKAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N2/c1-30-16-6-12-28-42(30)46-31(2)47-44-33(32-17-4-3-5-18-32)24-14-25-39(44)36-21-9-7-19-34(36)35-20-8-10-22-37(35)40-26-15-27-41(45(40)47)38-23-11-13-29-43(38)46/h3-29H,1-2H3/q+1.
What are the key properties of 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene?
21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene has a molecular weight of 601.77 g/mol, XLogP of 12.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 170930570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).