trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride

C36H46Cl2N6 — CID 46888622

IUPACtrimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C#CC[N+](C)(C)C)CC4(C)C)cc3C#CC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C36H46N6.2ClH/c1-35(2)23-29-19-31-26(14-12-16-42(8,9)10)18-28(38-31)22-34-36(3,4)24-30(40-34)20-32-25(13-11-15-41(5,6)7)17-27(37-32)21-33(35)39-29;;/h17-22,37-38H,15-16,23-24H2,1-10H3;2*1H/q+2;;/p-2/b27-21-,28-22-,29-19-,30-20-,31-19-,32-20-,33-21-,34-22-;;
InChIKeyRPHFHEVOELQCQJ-YVHYJOIESA-L
MW633.71 g/mol
LogP-0.52
Rot. Bonds2

About trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride

trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride (PubChem CID 46888622) has the molecular formula C36H46Cl2N6 and a molecular weight of 633.71 g/mol. Its IUPAC name is trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride.

Molecular Properties

Compound Nametrimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride
PubChem CID46888622
Molecular FormulaC36H46Cl2N6
Molecular Weight633.71 g/mol
Exact Mass632.32
IUPAC Nametrimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C#CC[N+](C)(C)C)CC4(C)C)cc3C#CC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C36H46N6.2ClH/c1-35(2)23-29-19-31-26(14-12-16-42(8,9)10)18-28(38-31)22-34-36(3,4)24-30(40-34)20-32-25(13-11-15-41(5,6)7)17-27(37-32)21-33(35)39-29;;/h17-22,37-38H,15-16,23-24H2,1-10H3;2*1H/q+2;;/p-2/b27-21-,28-22-,29-19-,30-20-,31-19-,32-20-,33-21-,34-22-;;
InChIKeyRPHFHEVOELQCQJ-YVHYJOIESA-L
XLogP-0.52
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.71
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride?
The IUPAC name of trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride (CID 46888622) is trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride.
What is the SMILES notation for trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride?
The canonical SMILES for trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride is CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C#CC[N+](C)(C)C)CC4(C)C)cc3C#CC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride?
The InChIKey is RPHFHEVOELQCQJ-YVHYJOIESA-L. The full InChI is InChI=1S/C36H46N6.2ClH/c1-35(2)23-29-19-31-26(14-12-16-42(8,9)10)18-28(38-31)22-34-36(3,4)24-30(40-34)20-32-25(13-11-15-41(5,6)7)17-27(37-32)21-33(35)39-29;;/h17-22,37-38H,15-16,23-24H2,1-10H3;2*1H/q+2;;/p-2/b27-21-,28-22-,29-19-,30-20-,31-19-,32-20-,33-21-,34-22-;;.
What are the key properties of trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride?
trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride has a molecular weight of 633.71 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[7,7,17,17-tetramethyl-12-[3-(trimethylazaniumyl)prop-1-ynyl]-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-ynyl]azanium dichloride is sourced from PubChem (CID 46888622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).