1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)

C82H130N4O12P2 — CID 56956493

About 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)

1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate) (PubChem CID 56956493) has the molecular formula C82H130N4O12P2 and a molecular weight of 1425.91 g/mol. Its IUPAC name is 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate).

Molecular Properties

• Compound Name: 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)
• PubChem CID: 56956493
• Molecular Formula: C82H130N4O12P2
• Molecular Weight: 1425.91 g/mol
• Exact Mass: 1424.92
• IUPAC Name: 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)
• SMILES: CCCCCCCCCC[n+]1ccn(-c2cc3c(OCCC)c(c2)Cc2cccc(c2OCCC)Cc2cc(-n4cc[n+](CCCCCCCCCC)c4)cc(c2OCCC)Cc2cccc(c2OCCC)C3)c1.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC
• InChI: InChI=1S/C66H94N4O4.2C8H19O4P/c1-7-13-15-17-19-21-23-25-33-67-35-37-69(51-67)61-47-57-43-53-29-27-31-55(63(53)71-39-9-3)45-59-49-62(70-38-36-68(52-70)34-26-24-22-20-18-16-14-8-2)50-60(66(59)74-42-12-6)46-56-32-28-30-54(64(56)72-40-10-4)44-58(48-61)65(57)73-41-11-5;2*1-3-5-7-11-13(9,10)12-8-6-4-2/h27-32,35-38,47-52H,7-26,33-34,39-46H2,1-6H3;2*3-8H2,1-2H3,(H,9,10)/q+2;;/p-2
• InChIKey: JVLUTVSELLDRLI-UHFFFAOYSA-L
• XLogP: 20.13
• TPSA: 171.72 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 48
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.91
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)?

The IUPAC name of 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate) (CID 56956493) is 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate).

What is the SMILES notation for 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)?

The canonical SMILES for 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate) is CCCCCCCCCC[n+]1ccn(-c2cc3c(OCCC)c(c2)Cc2cccc(c2OCCC)Cc2cc(-n4cc[n+](CCCCCCCCCC)c4)cc(c2OCCC)Cc2cccc(c2OCCC)C3)c1.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.

What is the InChIKey of 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)?

The InChIKey is JVLUTVSELLDRLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C66H94N4O4.2C8H19O4P/c1-7-13-15-17-19-21-23-25-33-67-35-37-69(51-67)61-47-57-43-53-29-27-31-55(63(53)71-39-9-3)45-59-49-62(70-38-36-68(52-70)34-26-24-22-20-18-16-14-8-2)50-60(66(59)74-42-12-6)46-56-32-28-30-54(64(56)72-40-10-4)44-58(48-61)65(57)73-41-11-5;2*1-3-5-7-11-13(9,10)12-8-6-4-2/h27-32,35-38,47-52H,7-26,33-34,39-46H2,1-6H3;2*3-8H2,1-2H3,(H,9,10)/q+2;;/p-2.

What are the key properties of 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)?

1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate) has a molecular weight of 1425.91 g/mol, XLogP of 20.13, 48 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate) is sourced from PubChem (CID 56956493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).