triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide

C100H101I3N16O10S4 — CID 158709825

IUPACtriazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide
SMILESCCCCCC(=O)Nc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(S(=O)(=O)[O-])cc3)C3=N/C(=C(/c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)C(c4ccc(S(=O)(=O)[O-])cc4)C4C=CC2=N4)C=C3)cc1.CCCCCC(=S)Nc1ccc(/C2=c3\cc/c([nH]3)=C(\c3cc[n+](C)cc3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc([nH]4)C(c4cc[n+](C)cc4)C4C=CC2=N4)C=C3)cc1.[I-].[I-].[I-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C50H47N8S.C50H43N5O10S3.3HI.3H3N/c1-5-6-7-8-46(59)51-37-11-9-33(10-12-37)47-38-13-15-40(52-38)48(34-21-27-56(2)28-22-34)42-17-19-44(54-42)50(36-25-31-58(4)32-26-36)45-20-18-43(55-45)49(41-16-14-39(47)53-41)35-23-29-57(3)30-24-35;1-2-3-4-5-46(56)51-34-14-6-30(7-15-34)47-38-22-24-40(52-38)48(31-8-16-35(17-9-31)66(57,58)59)42-26-28-44(54-42)50(33-12-20-37(21-13-33)68(63,64)65)45-29-27-43(55-45)49(41-25-23-39(47)53-41)32-10-18-36(19-11-32)67(60,61)62;;;;;;/h9-32,40,48H,5-8H2,1-4H3,(H-,51,53,54,55,59);6-29,40,48,53-54H,2-5H2,1H3,(H,51,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);3*1H;3*1H3/q+1;;;;;;;/p-1/b;47-39-,49-41-,50-45-;;;;;;
InChIKeyQTMMIYBWHIBJJJ-NVSRWWRISA-M
MW2195.99 g/mol
LogP4.64
Rot. Bonds21

About triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide

triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide (PubChem CID 158709825) has the molecular formula C100H101I3N16O10S4 and a molecular weight of 2195.99 g/mol. Its IUPAC name is triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide.

Molecular Properties

Compound Nametriazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide
PubChem CID158709825
Molecular FormulaC100H101I3N16O10S4
Molecular Weight2195.99 g/mol
Exact Mass2194.39
IUPAC Nametriazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide
SMILESCCCCCC(=O)Nc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(S(=O)(=O)[O-])cc3)C3=N/C(=C(/c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)C(c4ccc(S(=O)(=O)[O-])cc4)C4C=CC2=N4)C=C3)cc1.CCCCCC(=S)Nc1ccc(/C2=c3\cc/c([nH]3)=C(\c3cc[n+](C)cc3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc([nH]4)C(c4cc[n+](C)cc4)C4C=CC2=N4)C=C3)cc1.[I-].[I-].[I-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C50H47N8S.C50H43N5O10S3.3HI.3H3N/c1-5-6-7-8-46(59)51-37-11-9-33(10-12-37)47-38-13-15-40(52-38)48(34-21-27-56(2)28-22-34)42-17-19-44(54-42)50(36-25-31-58(4)32-26-36)45-20-18-43(55-45)49(41-16-14-39(47)53-41)35-23-29-57(3)30-24-35;1-2-3-4-5-46(56)51-34-14-6-30(7-15-34)47-38-22-24-40(52-38)48(31-8-16-35(17-9-31)66(57,58)59)42-26-28-44(54-42)50(33-12-20-37(21-13-33)68(63,64)65)45-29-27-43(55-45)49(41-25-23-39(47)53-41)32-10-18-36(19-11-32)67(60,61)62;;;;;;/h9-32,40,48H,5-8H2,1-4H3,(H-,51,53,54,55,59);6-29,40,48,53-54H,2-5H2,1H3,(H,51,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);3*1H;3*1H3/q+1;;;;;;;/p-1/b;47-39-,49-41-,50-45-;;;;;;
InChIKeyQTMMIYBWHIBJJJ-NVSRWWRISA-M
XLogP4.64
TPSA446.47 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002195.99
LogP ≤ 54.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide with MolForge

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Related Compounds

[(5S)-5-[[(2S)-2-amino-1-hydroxypropylidene]amino]-6-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-azaniumyl-1-[(2S)-1-[(2S)-1-[(2S)-5-[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)-21H-porphyrin-5-yl]anilino]-1-[(2S)-4-carboxy-1-[(1S)-1-carboxyethyl]imino-1-hydroxybutan-2-yl]imino-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-[4-[15,20-bis(1-methylpyridin-1-ium-4-yl)-10-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]anilino]-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-6-hydroxyhexyl]azanium
CID 102520891
N-[4-(4-acetamidophenyl)sulfonylphenyl]decanamide
CID 3028150
N-(4-cyclopropylphenyl)heptanamide
CID 155735657
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]octanamide
CID 177491389
(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
CID 136901766
(10Z,14Z,19Z)-5-butyl-5,10,15,20-tetraphenyl-22,23-dihydro-21H-porphyrin
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4-(decanoylamino)-N-[4-[di(propan-2-yl)carbamoyl]phenyl]benzamide
CID 3647584
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
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CID 4958592
4-(hexanoylamino)-N-propylbenzamide
CID 17218821
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CID 136810655

Frequently Asked Questions

What is the IUPAC name of triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide?
The IUPAC name of triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide (CID 158709825) is triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide.
What is the SMILES notation for triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide?
The canonical SMILES for triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide is CCCCCC(=O)Nc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(S(=O)(=O)[O-])cc3)C3=N/C(=C(/c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)C(c4ccc(S(=O)(=O)[O-])cc4)C4C=CC2=N4)C=C3)cc1.CCCCCC(=S)Nc1ccc(/C2=c3\cc/c([nH]3)=C(\c3cc[n+](C)cc3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc([nH]4)C(c4cc[n+](C)cc4)C4C=CC2=N4)C=C3)cc1.[I-].[I-].[I-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide?
The InChIKey is QTMMIYBWHIBJJJ-NVSRWWRISA-M. The full InChI is InChI=1S/C50H47N8S.C50H43N5O10S3.3HI.3H3N/c1-5-6-7-8-46(59)51-37-11-9-33(10-12-37)47-38-13-15-40(52-38)48(34-21-27-56(2)28-22-34)42-17-19-44(54-42)50(36-25-31-58(4)32-26-36)45-20-18-43(55-45)49(41-16-14-39(47)53-41)35-23-29-57(3)30-24-35;1-2-3-4-5-46(56)51-34-14-6-30(7-15-34)47-38-22-24-40(52-38)48(31-8-16-35(17-9-31)66(57,58)59)42-26-28-44(54-42)50(33-12-20-37(21-13-33)68(63,64)65)45-29-27-43(55-45)49(41-25-23-39(47)53-41)32-10-18-36(19-11-32)67(60,61)62;;;;;;/h9-32,40,48H,5-8H2,1-4H3,(H-,51,53,54,55,59);6-29,40,48,53-54H,2-5H2,1H3,(H,51,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);3*1H;3*1H3/q+1;;;;;;;/p-1/b;47-39-,49-41-,50-45-;;;;;;.
What are the key properties of triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide?
triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide has a molecular weight of 2195.99 g/mol, XLogP of 4.64, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;4-[(10Z,15Z,19Z)-20-[4-(hexanoylamino)phenyl]-10,15-bis(4-sulfonatophenyl)-4,5,22,24-tetrahydroporphyrin-5-yl]benzenesulfonate;N-[4-[(5Z,9Z,14Z)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin-5-yl]phenyl]hexanethioamide;triiodide is sourced from PubChem (CID 158709825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).