3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium

C57H67N5O2P+ — CID 168897639

IUPAC3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)[C@@H](CCC(=O)N(C)CCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]4C)c(C)c3CC
InChIInChI=1S/C57H67N5O2P/c1-9-46-40(5)52-37-55-47(10-2)39(4)51(59-55)36-53-41(6)48(57(61-53)42(7)50-34-38(3)49(58-50)35-54(46)60-52)28-29-56(63)62(8)30-20-31-64-32-21-33-65(43-22-14-11-15-23-43,44-24-16-12-17-25-44)45-26-18-13-19-27-45/h11-19,22-27,34-37,41,48,59-60H,9-10,20-21,28-33H2,1-8H3/q+1/b49-35-,50-42-,51-36-,52-37-,53-36-,54-35-,55-37-,57-42-/t41-,48-/m0/s1
InChIKeyNFDSDBDIGVZIKR-PVUKVMQOSA-N
MW885.17 g/mol
LogP11.84
Rot. Bonds16

About 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium

3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium (PubChem CID 168897639) has the molecular formula C57H67N5O2P+ and a molecular weight of 885.17 g/mol. Its IUPAC name is 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium
PubChem CID168897639
Molecular FormulaC57H67N5O2P+
Molecular Weight885.17 g/mol
Exact Mass884.50
IUPAC Name3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)[C@@H](CCC(=O)N(C)CCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]4C)c(C)c3CC
InChIInChI=1S/C57H67N5O2P/c1-9-46-40(5)52-37-55-47(10-2)39(4)51(59-55)36-53-41(6)48(57(61-53)42(7)50-34-38(3)49(58-50)35-54(46)60-52)28-29-56(63)62(8)30-20-31-64-32-21-33-65(43-22-14-11-15-23-43,44-24-16-12-17-25-44)45-26-18-13-19-27-45/h11-19,22-27,34-37,41,48,59-60H,9-10,20-21,28-33H2,1-8H3/q+1/b49-35-,50-42-,51-36-,52-37-,53-36-,54-35-,55-37-,57-42-/t41-,48-/m0/s1
InChIKeyNFDSDBDIGVZIKR-PVUKVMQOSA-N
XLogP11.84
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.17
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium?
The IUPAC name of 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium (CID 168897639) is 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium?
The canonical SMILES for 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)[C@@H](CCC(=O)N(C)CCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]4C)c(C)c3CC.
What is the InChIKey of 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium?
The InChIKey is NFDSDBDIGVZIKR-PVUKVMQOSA-N. The full InChI is InChI=1S/C57H67N5O2P/c1-9-46-40(5)52-37-55-47(10-2)39(4)51(59-55)36-53-41(6)48(57(61-53)42(7)50-34-38(3)49(58-50)35-54(46)60-52)28-29-56(63)62(8)30-20-31-64-32-21-33-65(43-22-14-11-15-23-43,44-24-16-12-17-25-44)45-26-18-13-19-27-45/h11-19,22-27,34-37,41,48,59-60H,9-10,20-21,28-33H2,1-8H3/q+1/b49-35-,50-42-,51-36-,52-37-,53-36-,54-35-,55-37-,57-42-/t41-,48-/m0/s1.
What are the key properties of 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium?
3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium has a molecular weight of 885.17 g/mol, XLogP of 11.84, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(2S,3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyl-methylamino]propoxy]propyl-triphenylphosphanium is sourced from PubChem (CID 168897639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).