bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride

C64H64Cl2N10O2 — CID 161166779

IUPACbis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride
SMILESC[N+](C)(C)CCCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.C[N+](C)(C)CCCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C32H32N5O.2ClH/c2*1-37(2,3)15-4-16-38-30-13-5-22(6-14-30)31-20-29-19-27-10-9-25(34-27)17-23-7-8-24(33-23)18-26-11-12-28(35-26)21-32(31)36-29;;/h2*5-14,17-21,33-34H,4,15-16H2,1-3H3;2*1H/q2*+1;;/p-2/b2*23-17-,24-18-,25-17-,26-18-,27-19-,28-21-,29-19-,32-21-;;
InChIKeyUJUROMBNMXJPNC-UNIJDROJSA-L
MW1076.19 g/mol
LogP7.11
Rot. Bonds12

About bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride

bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride (PubChem CID 161166779) has the molecular formula C64H64Cl2N10O2 and a molecular weight of 1076.19 g/mol. Its IUPAC name is bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride.

Molecular Properties

Compound Namebis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride
PubChem CID161166779
Molecular FormulaC64H64Cl2N10O2
Molecular Weight1076.19 g/mol
Exact Mass1074.46
IUPAC Namebis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride
SMILESC[N+](C)(C)CCCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.C[N+](C)(C)CCCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C32H32N5O.2ClH/c2*1-37(2,3)15-4-16-38-30-13-5-22(6-14-30)31-20-29-19-27-10-9-25(34-27)17-23-7-8-24(33-23)18-26-11-12-28(35-26)21-32(31)36-29;;/h2*5-14,17-21,33-34H,4,15-16H2,1-3H3;2*1H/q2*+1;;/p-2/b2*23-17-,24-18-,25-17-,26-18-,27-19-,28-21-,29-19-,32-21-;;
InChIKeyUJUROMBNMXJPNC-UNIJDROJSA-L
XLogP7.11
TPSA133.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.19
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
manganese;13-phenyl-21,22-dihydroporphyrin
CID 161047080
3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
CID 135535833
7-(4-chlorophenyl)-21,23-dihydroporphyrin;vanadium
CID 175047395
4-(22,24-dihydroporphyrin-2-yl)aniline;manganese
CID 175481271
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin
CID 172831949
13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
CID 163446405
7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 174990477
7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 173083984
methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate
CID 172818761

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride?
The IUPAC name of bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride (CID 161166779) is bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride.
What is the SMILES notation for bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride?
The canonical SMILES for bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride is C[N+](C)(C)CCCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.C[N+](C)(C)CCCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride?
The InChIKey is UJUROMBNMXJPNC-UNIJDROJSA-L. The full InChI is InChI=1S/2C32H32N5O.2ClH/c2*1-37(2,3)15-4-16-38-30-13-5-22(6-14-30)31-20-29-19-27-10-9-25(34-27)17-23-7-8-24(33-23)18-26-11-12-28(35-26)21-32(31)36-29;;/h2*5-14,17-21,33-34H,4,15-16H2,1-3H3;2*1H/q2*+1;;/p-2/b2*23-17-,24-18-,25-17-,26-18-,27-19-,28-21-,29-19-,32-21-;;.
What are the key properties of bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride?
bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride has a molecular weight of 1076.19 g/mol, XLogP of 7.11, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride is sourced from PubChem (CID 161166779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).