methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

C94H126Cl2N8O16 — CID 159048291

IUPACmethane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
SMILESC.C.CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C.CC1=C(CCC(=O)OCCC(C)C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)c(CCC(=O)OCCC(C)C)c4C)C(CCC(=O)OCCC(C)C)=C3C.Cl.Cl
InChIInChI=1S/C56H78N4O8.C36H38N4O8.2CH4.2ClH/c1-33(2)21-25-65-53(61)17-13-41-37(9)45-30-50-43(15-19-55(63)67-27-23-35(5)6)39(11)47(59-50)32-52-44(16-20-56(64)68-28-24-36(7)8)40(12)48(60-52)31-51-42(14-18-54(62)66-26-22-34(3)4)38(10)46(58-51)29-49(41)57-45;1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;;;;/h29-36,57-58H,13-28H2,1-12H3;13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);2*1H4;2*1H/b45-30-,46-29-,47-32-,48-31-,49-29-,50-30-,51-31-,52-32-;25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;;;;
InChIKeyXJJGQVAULHAJLP-KEIPOAGDSA-N
MW1694.99 g/mol
LogP21.25
Rot. Bonds36

About methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (PubChem CID 159048291) has the molecular formula C94H126Cl2N8O16 and a molecular weight of 1694.99 g/mol. Its IUPAC name is methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Namemethane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
PubChem CID159048291
Molecular FormulaC94H126Cl2N8O16
Molecular Weight1694.99 g/mol
Exact Mass1692.87
IUPAC Namemethane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
SMILESC.C.CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C.CC1=C(CCC(=O)OCCC(C)C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)c(CCC(=O)OCCC(C)C)c4C)C(CCC(=O)OCCC(C)C)=C3C.Cl.Cl
InChIInChI=1S/C56H78N4O8.C36H38N4O8.2CH4.2ClH/c1-33(2)21-25-65-53(61)17-13-41-37(9)45-30-50-43(15-19-55(63)67-27-23-35(5)6)39(11)47(59-50)32-52-44(16-20-56(64)68-28-24-36(7)8)40(12)48(60-52)31-51-42(14-18-54(62)66-26-22-34(3)4)38(10)46(58-51)29-49(41)57-45;1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;;;;/h29-36,57-58H,13-28H2,1-12H3;13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);2*1H4;2*1H/b45-30-,46-29-,47-32-,48-31-,49-29-,50-30-,51-31-,52-32-;25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;;;;
InChIKeyXJJGQVAULHAJLP-KEIPOAGDSA-N
XLogP21.25
TPSA369.12 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.99
LogP ≤ 521.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride with MolForge

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Related Compounds

ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
CID 10462617
3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 135682946
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 135564700
3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 171688032
3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 7129833
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
3-[7,13,18-tris(2-carboxylatoethyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 20849015

Frequently Asked Questions

What is the IUPAC name of methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
The IUPAC name of methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (CID 159048291) is methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
The canonical SMILES for methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is C.C.CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C.CC1=C(CCC(=O)OCCC(C)C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)c(CCC(=O)OCCC(C)C)c4C)C(CCC(=O)OCCC(C)C)=C3C.Cl.Cl.
What is the InChIKey of methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
The InChIKey is XJJGQVAULHAJLP-KEIPOAGDSA-N. The full InChI is InChI=1S/C56H78N4O8.C36H38N4O8.2CH4.2ClH/c1-33(2)21-25-65-53(61)17-13-41-37(9)45-30-50-43(15-19-55(63)67-27-23-35(5)6)39(11)47(59-50)32-52-44(16-20-56(64)68-28-24-36(7)8)40(12)48(60-52)31-51-42(14-18-54(62)66-26-22-34(3)4)38(10)46(58-51)29-49(41)57-45;1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;;;;/h29-36,57-58H,13-28H2,1-12H3;13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);2*1H4;2*1H/b45-30-,46-29-,47-32-,48-31-,49-29-,50-30-,51-31-,52-32-;25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;;;;.
What are the key properties of methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride has a molecular weight of 1694.99 g/mol, XLogP of 21.25, 36 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylbutyl 3-[3,8,13,18-tetramethyl-7,12,17-tris[3-(3-methylbutoxy)-3-oxopropyl]-21,22-dihydroporphyrin-2-yl]propanoate;3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 159048291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).