methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate

C45H55N6O5+ — CID 177118130

About methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate

methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 177118130) has the molecular formula C45H55N6O5+ and a molecular weight of 759.97 g/mol. Its IUPAC name is methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

• Compound Name: methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
• PubChem CID: 177118130
• Molecular Formula: C45H55N6O5+
• Molecular Weight: 759.97 g/mol
• Exact Mass: 759.42
• IUPAC Name: methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)N(C)CCC[n+]1ccccc1)[C@@H]4C)c(C)c3CC
• InChI: InChI=1S/C45H54N6O5/c1-10-30-26(3)34-23-36-28(5)32(16-17-40(52)50(7)18-15-21-51-19-13-12-14-20-51)43(48-36)33(22-41(53)55-8)44-42(45(54)56-9)29(6)37(49-44)25-39-31(11-2)27(4)35(47-39)24-38(30)46-34/h12-14,19-20,23-25,28,32H,10-11,15-18,21-22H2,1-9H3,(H-,46,47,48,49,54)/p+1/t28-,32-/m0/s1
• InChIKey: JKMHKMYSIXMTNA-IUDBTDONSA-O
• XLogP: 7.38
• TPSA: 134.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.97
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

The IUPAC name of methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate (CID 177118130) is methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

What is the SMILES notation for methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

The canonical SMILES for methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate is CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)N(C)CCC[n+]1ccccc1)[C@@H]4C)c(C)c3CC.

What is the InChIKey of methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

The InChIKey is JKMHKMYSIXMTNA-IUDBTDONSA-O. The full InChI is InChI=1S/C45H54N6O5/c1-10-30-26(3)34-23-36-28(5)32(16-17-40(52)50(7)18-15-21-51-19-13-12-14-20-51)43(48-36)33(22-41(53)55-8)44-42(45(54)56-9)29(6)37(49-44)25-39-31(11-2)27(4)35(47-39)24-38(30)46-34/h12-14,19-20,23-25,28,32H,10-11,15-18,21-22H2,1-9H3,(H-,46,47,48,49,54)/p+1/t28-,32-/m0/s1.

What are the key properties of methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 759.97 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 177118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).