trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide

C42H46I2N6S2 — CID 135475461

IUPACtrimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide
SMILESC[N+](C)(C)CCSc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(SCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-]
InChIInChI=1S/C42H46N6S2.2HI/c1-47(2,3)23-25-49-35-15-7-29(8-16-35)41-37-19-11-31(43-37)27-33-13-21-39(45-33)42(30-9-17-36(18-10-30)50-26-24-48(4,5)6)40-22-14-34(46-40)28-32-12-20-38(41)44-32;;/h7-22,27-28,43,46H,23-26H2,1-6H3;2*1H/q+2;;/p-2/b31-27-,32-28-,33-27-,34-28-,41-37-,41-38-,42-39-,42-40-;;
InChIKeyGQCPJOGGBCHHJR-HHJVBWMWSA-L
MW952.81 g/mol
LogP3.59
Rot. Bonds10

About trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide

trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide (PubChem CID 135475461) has the molecular formula C42H46I2N6S2 and a molecular weight of 952.81 g/mol. Its IUPAC name is trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide
PubChem CID135475461
Molecular FormulaC42H46I2N6S2
Molecular Weight952.81 g/mol
Exact Mass952.13
IUPAC Nametrimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide
SMILESC[N+](C)(C)CCSc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(SCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-]
InChIInChI=1S/C42H46N6S2.2HI/c1-47(2,3)23-25-49-35-15-7-29(8-16-35)41-37-19-11-31(43-37)27-33-13-21-39(45-33)42(30-9-17-36(18-10-30)50-26-24-48(4,5)6)40-22-14-34(46-40)28-32-12-20-38(41)44-32;;/h7-22,27-28,43,46H,23-26H2,1-6H3;2*1H/q+2;;/p-2/b31-27-,32-28-,33-27-,34-28-,41-37-,41-38-,42-39-,42-40-;;
InChIKeyGQCPJOGGBCHHJR-HHJVBWMWSA-L
XLogP3.59
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500952.81
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
CID 135535833
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide (CID 135475461) is trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide is C[N+](C)(C)CCSc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(SCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].
What is the InChIKey of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide?
The InChIKey is GQCPJOGGBCHHJR-HHJVBWMWSA-L. The full InChI is InChI=1S/C42H46N6S2.2HI/c1-47(2,3)23-25-49-35-15-7-29(8-16-35)41-37-19-11-31(43-37)27-33-13-21-39(45-33)42(30-9-17-36(18-10-30)50-26-24-48(4,5)6)40-22-14-34(46-40)28-32-12-20-38(41)44-32;;/h7-22,27-28,43,46H,23-26H2,1-6H3;2*1H/q+2;;/p-2/b31-27-,32-28-,33-27-,34-28-,41-37-,41-38-,42-39-,42-40-;;.
What are the key properties of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide?
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide has a molecular weight of 952.81 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide is sourced from PubChem (CID 135475461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).