sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate

C32H39N4NaO2 — CID 168897623

IUPACsodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate
SMILESCCC(=O)[O-].CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C[C@@H]4C)c(C)c3CC.[Na+]
InChIInChI=1S/C29H34N4.C3H6O2.Na/c1-8-20-18(6)27-14-29-21(9-2)17(5)26(32-29)12-22-15(3)10-24(30-22)19(7)25-11-16(4)23(31-25)13-28(20)33-27;1-2-3(4)5;/h11-15,32-33H,8-10H2,1-7H3;2H2,1H3,(H,4,5);/q;;+1/p-1/b22-12-,23-13-,24-19-,25-19-,26-12-,27-14-,28-13-,29-14-;;/t15-;;/m0../s1
InChIKeyGTZIDZZUMMDOSV-QPGYWAHDSA-M
MW534.68 g/mol
LogP3.42
Rot. Bonds3

About sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate

sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate (PubChem CID 168897623) has the molecular formula C32H39N4NaO2 and a molecular weight of 534.68 g/mol. Its IUPAC name is sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate.

Molecular Properties

Compound Namesodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate
PubChem CID168897623
Molecular FormulaC32H39N4NaO2
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Namesodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate
SMILESCCC(=O)[O-].CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C[C@@H]4C)c(C)c3CC.[Na+]
InChIInChI=1S/C29H34N4.C3H6O2.Na/c1-8-20-18(6)27-14-29-21(9-2)17(5)26(32-29)12-22-15(3)10-24(30-22)19(7)25-11-16(4)23(31-25)13-28(20)33-27;1-2-3(4)5;/h11-15,32-33H,8-10H2,1-7H3;2H2,1H3,(H,4,5);/q;;+1/p-1/b22-12-,23-13-,24-19-,25-19-,26-12-,27-14-,28-13-,29-14-;;/t15-;;/m0../s1
InChIKeyGTZIDZZUMMDOSV-QPGYWAHDSA-M
XLogP3.42
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate
CID 168897602
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;N,N-dimethylpropanamide
CID 168897576
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propan-1-amine
CID 168897552
ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate
CID 168897432
8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin
CID 168897295
(6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol
CID 168897332
4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
CID 174067364
20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
CID 171648546
ethane;3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 168897628
methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648599
(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 171647998
13-ethyl-8-(methoxymethyl)-7,12,17,20-tetramethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 168897356

Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate?
The IUPAC name of sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate (CID 168897623) is sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate.
What is the SMILES notation for sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate?
The canonical SMILES for sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate is CCC(=O)[O-].CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C[C@@H]4C)c(C)c3CC.[Na+].
What is the InChIKey of sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate?
The InChIKey is GTZIDZZUMMDOSV-QPGYWAHDSA-M. The full InChI is InChI=1S/C29H34N4.C3H6O2.Na/c1-8-20-18(6)27-14-29-21(9-2)17(5)26(32-29)12-22-15(3)10-24(30-22)19(7)25-11-16(4)23(31-25)13-28(20)33-27;1-2-3(4)5;/h11-15,32-33H,8-10H2,1-7H3;2H2,1H3,(H,4,5);/q;;+1/p-1/b22-12-,23-13-,24-19-,25-19-,26-12-,27-14-,28-13-,29-14-;;/t15-;;/m0../s1.
What are the key properties of sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate?
sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate has a molecular weight of 534.68 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate is sourced from PubChem (CID 168897623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).