[(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

C72H123N5O10PS2+ — CID 123628644

About [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

[(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 123628644) has the molecular formula C72H123N5O10PS2+ and a molecular weight of 1313.91 g/mol. Its IUPAC name is [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 123628644
• Molecular Formula: C72H123N5O10PS2+
• Molecular Weight: 1313.91 g/mol
• Exact Mass: 1312.84
• IUPAC Name: [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCCCCCNC(=O)CCCOc2ccc(C(C)=NNC(=O)CCSSCCCC(=O)N3C[C@H](O[P+](=O)O)C[C@H]3CO)cc2)O1
• InChI: InChI=1S/C72H122N5O10PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-51-72(52-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)85-62-67(86-72)49-55-76(4)54-40-36-35-39-53-73-69(79)43-41-56-84-66-47-45-64(46-48-66)63(3)74-75-70(80)50-58-90-89-57-42-44-71(81)77-60-68(87-88(82)83)59-65(77)61-78/h13-16,19-22,45-48,65,67-68,78H,5-12,17-18,23-44,49-62H2,1-4H3,(H2-,73,75,79,80,82,83)/p+1/t65-,67?,68+,72?/m0/s1
• InChIKey: MSHJJIAEDWRJQW-GFDLVPHUSA-O
• XLogP: 17.38
• TPSA: 188.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 58
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.91
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (CID 123628644) is [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCCCCCNC(=O)CCCOc2ccc(C(C)=NNC(=O)CCSSCCCC(=O)N3C[C@H](O[P+](=O)O)C[C@H]3CO)cc2)O1.

What is the InChIKey of [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is MSHJJIAEDWRJQW-GFDLVPHUSA-O. The full InChI is InChI=1S/C72H122N5O10PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-51-72(52-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)85-62-67(86-72)49-55-76(4)54-40-36-35-39-53-73-69(79)43-41-56-84-66-47-45-64(46-48-66)63(3)74-75-70(80)50-58-90-89-57-42-44-71(81)77-60-68(87-88(82)83)59-65(77)61-78/h13-16,19-22,45-48,65,67-68,78H,5-12,17-18,23-44,49-62H2,1-4H3,(H2-,73,75,79,80,82,83)/p+1/t65-,67?,68+,72?/m0/s1.

What are the key properties of [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?

[(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1313.91 g/mol, XLogP of 17.38, 58 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[4-[[3-[2-[1-[4-[4-[6-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]hexylamino]-4-oxobutoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]disulfanyl]butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 123628644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).