1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium

C68H98N4O4+2 — CID 101366120

IUPAC1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium
SMILESCCCC[n+]1ccn(CCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2OCCn2cc[n+](CCCC)c2)Cc2cc(C(C)(C)C)cc(c2OCCC)C3)c1
InChIInChI=1S/C68H98N4O4/c1-17-21-23-69-25-27-71(47-69)29-33-75-63-53-35-49-39-57(65(5,6)7)41-51(61(49)73-31-19-3)37-55-45-60(68(14,15)16)46-56(64(55)76-34-30-72-28-26-70(48-72)24-22-18-2)38-52-42-58(66(8,9)10)40-50(62(52)74-32-20-4)36-54(63)44-59(43-53)67(11,12)13/h25-28,39-48H,17-24,29-38H2,1-16H3/q+2
InChIKeyCWGYBZOGKONOIQ-UHFFFAOYSA-N
MW1035.56 g/mol
LogP15.07
Rot. Bonds20

About 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium

1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium (PubChem CID 101366120) has the molecular formula C68H98N4O4+2 and a molecular weight of 1035.56 g/mol. Its IUPAC name is 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium
PubChem CID101366120
Molecular FormulaC68H98N4O4+2
Molecular Weight1035.56 g/mol
Exact Mass1034.76
IUPAC Name1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium
SMILESCCCC[n+]1ccn(CCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2OCCn2cc[n+](CCCC)c2)Cc2cc(C(C)(C)C)cc(c2OCCC)C3)c1
InChIInChI=1S/C68H98N4O4/c1-17-21-23-69-25-27-71(47-69)29-33-75-63-53-35-49-39-57(65(5,6)7)41-51(61(49)73-31-19-3)37-55-45-60(68(14,15)16)46-56(64(55)76-34-30-72-28-26-70(48-72)24-22-18-2)38-52-42-58(66(8,9)10)40-50(62(52)74-32-20-4)36-54(63)44-59(43-53)67(11,12)13/h25-28,39-48H,17-24,29-38H2,1-16H3/q+2
InChIKeyCWGYBZOGKONOIQ-UHFFFAOYSA-N
XLogP15.07
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.56
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium (CID 101366120) is 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium is CCCC[n+]1ccn(CCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2OCCn2cc[n+](CCCC)c2)Cc2cc(C(C)(C)C)cc(c2OCCC)C3)c1.
What is the InChIKey of 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium?
The InChIKey is CWGYBZOGKONOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H98N4O4/c1-17-21-23-69-25-27-71(47-69)29-33-75-63-53-35-49-39-57(65(5,6)7)41-51(61(49)73-31-19-3)37-55-45-60(68(14,15)16)46-56(64(55)76-34-30-72-28-26-70(48-72)24-22-18-2)38-52-42-58(66(8,9)10)40-50(62(52)74-32-20-4)36-54(63)44-59(43-53)67(11,12)13/h25-28,39-48H,17-24,29-38H2,1-16H3/q+2.
What are the key properties of 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium?
1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium has a molecular weight of 1035.56 g/mol, XLogP of 15.07, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 101366120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).