2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium

C44H60N6O4+2 — CID 154265465

IUPAC2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
SMILESC=CC1=C(C)C2=Cc3[nH]c(c(C)c3C=C)CC3(C)C=C(CCC(=O)OCC[N+](C)(C)C)C(=N3)C=c3[nH]c(c(C)c3CCC(=O)OCC[N+](C)(C)C)=CC1=N2
InChIInChI=1S/C44H60N6O4/c1-13-32-28(3)35-23-39-33(14-2)29(4)41(47-39)27-44(6)26-31(15-17-42(51)53-21-19-49(7,8)9)37(48-44)25-40-34(30(5)36(46-40)24-38(32)45-35)16-18-43(52)54-22-20-50(10,11)12/h13-14,23-26,46-47H,1-2,15-22,27H2,3-12H3/q+2
InChIKeyKSGRUITXDBGKEI-UHFFFAOYSA-N
MW737.00 g/mol
LogP5.07
Rot. Bonds14

About 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium

2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium (PubChem CID 154265465) has the molecular formula C44H60N6O4+2 and a molecular weight of 737.00 g/mol. Its IUPAC name is 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
PubChem CID154265465
Molecular FormulaC44H60N6O4+2
Molecular Weight737.00 g/mol
Exact Mass736.47
IUPAC Name2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
SMILESC=CC1=C(C)C2=Cc3[nH]c(c(C)c3C=C)CC3(C)C=C(CCC(=O)OCC[N+](C)(C)C)C(=N3)C=c3[nH]c(c(C)c3CCC(=O)OCC[N+](C)(C)C)=CC1=N2
InChIInChI=1S/C44H60N6O4/c1-13-32-28(3)35-23-39-33(14-2)29(4)41(47-39)27-44(6)26-31(15-17-42(51)53-21-19-49(7,8)9)37(48-44)25-40-34(30(5)36(46-40)24-38(32)45-35)16-18-43(52)54-22-20-50(10,11)12/h13-14,23-26,46-47H,1-2,15-22,27H2,3-12H3/q+2
InChIKeyKSGRUITXDBGKEI-UHFFFAOYSA-N
XLogP5.07
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.00
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium with MolForge

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Related Compounds

3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 177091608
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
3-[(6S,9Z,15Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,6,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 5326437
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
3-[(1Z,4Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12-trimethyl-17-methylidene-22,23-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54698040
3-[14-(2-carboxyethyl)-5,20-bis(ethenyl)-4,9,15,19-tetramethyl-2-oxa-22,23,24-triaza-21-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11,13,15,17,19-decaen-10-yl]propanoic acid
CID 102404366
methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 91284067
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaene-3-carboxylate
CID 135850392
3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid
CID 135788821
methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate
CID 137108471

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium?
The IUPAC name of 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium (CID 154265465) is 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium is C=CC1=C(C)C2=Cc3[nH]c(c(C)c3C=C)CC3(C)C=C(CCC(=O)OCC[N+](C)(C)C)C(=N3)C=c3[nH]c(c(C)c3CCC(=O)OCC[N+](C)(C)C)=CC1=N2.
What is the InChIKey of 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium?
The InChIKey is KSGRUITXDBGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O4/c1-13-32-28(3)35-23-39-33(14-2)29(4)41(47-39)27-44(6)26-31(15-17-42(51)53-21-19-49(7,8)9)37(48-44)25-40-34(30(5)36(46-40)24-38(32)45-35)16-18-43(52)54-22-20-50(10,11)12/h13-14,23-26,46-47H,1-2,15-22,27H2,3-12H3/q+2.
What are the key properties of 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium?
2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium has a molecular weight of 737.00 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7,12-bis(ethenyl)-3,8,13,16-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-21,23-dihydro-15H-porphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 154265465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).