N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)

C47H68N8O5Pd — CID 143152249

IUPACN,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
SMILESCCC1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)C4CCC(=O)NCCN(CC)CC)c(C(N)=O)c3C.CCN(CC)CC.[Pd+2]
InChIInChI=1S/C41H55N7O5.C6H15N.Pd/c1-10-26-21(4)29-20-34-37(25(8)49)23(6)31(45-34)18-30-22(5)27(13-14-35(50)43-15-16-48(11-2)12-3)39(46-30)28(17-36(51)53-9)40-38(41(42)52)24(7)32(47-40)19-33(26)44-29;1-4-7(5-2)6-3;/h18-22,26-27H,10-17H2,1-9H3,(H5,42,43,44,45,46,47,49,50,52);4-6H2,1-3H3;/q;;+2/p-2/t21-,22+,26?,27?;;/m1../s1
InChIKeyAOHWVMUOUQAGDF-UTEYKRCBSA-L
MW931.53 g/mol
LogP6.98
Rot. Bonds16

About N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)

N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (PubChem CID 143152249) has the molecular formula C47H68N8O5Pd and a molecular weight of 931.53 g/mol. Its IUPAC name is N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+).

Molecular Properties

Compound NameN,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
PubChem CID143152249
Molecular FormulaC47H68N8O5Pd
Molecular Weight931.53 g/mol
Exact Mass930.43
IUPAC NameN,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
SMILESCCC1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)C4CCC(=O)NCCN(CC)CC)c(C(N)=O)c3C.CCN(CC)CC.[Pd+2]
InChIInChI=1S/C41H55N7O5.C6H15N.Pd/c1-10-26-21(4)29-20-34-37(25(8)49)23(6)31(45-34)18-30-22(5)27(13-14-35(50)43-15-16-48(11-2)12-3)39(46-30)28(17-36(51)53-9)40-38(41(42)52)24(7)32(47-40)19-33(26)44-29;1-4-7(5-2)6-3;/h18-22,26-27H,10-17H2,1-9H3,(H5,42,43,44,45,46,47,49,50,52);4-6H2,1-3H3;/q;;+2/p-2/t21-,22+,26?,27?;;/m1../s1
InChIKeyAOHWVMUOUQAGDF-UTEYKRCBSA-L
XLogP6.98
TPSA176.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.53
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?
The IUPAC name of N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (CID 143152249) is N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+).
What is the SMILES notation for N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?
The canonical SMILES for N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) is CCC1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)C4CCC(=O)NCCN(CC)CC)c(C(N)=O)c3C.CCN(CC)CC.[Pd+2].
What is the InChIKey of N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?
The InChIKey is AOHWVMUOUQAGDF-UTEYKRCBSA-L. The full InChI is InChI=1S/C41H55N7O5.C6H15N.Pd/c1-10-26-21(4)29-20-34-37(25(8)49)23(6)31(45-34)18-30-22(5)27(13-14-35(50)43-15-16-48(11-2)12-3)39(46-30)28(17-36(51)53-9)40-38(41(42)52)24(7)32(47-40)19-33(26)44-29;1-4-7(5-2)6-3;/h18-22,26-27H,10-17H2,1-9H3,(H5,42,43,44,45,46,47,49,50,52);4-6H2,1-3H3;/q;;+2/p-2/t21-,22+,26?,27?;;/m1../s1.
What are the key properties of N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?
N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) has a molecular weight of 931.53 g/mol, XLogP of 6.98, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) is sourced from PubChem (CID 143152249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).