1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium

C72H100F6N4O4+2 — CID 101366122

IUPAC1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCCn1cc[n+](CCCC(F)(F)F)c1)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCCCn1cc[n+](CCCC(F)(F)F)c1)C2
InChIInChI=1S/C72H100F6N4O4/c1-15-33-83-63-51-37-55-45-61(69(9,10)11)47-57(65(55)85-35-19-17-25-79-29-31-81(49-79)27-21-23-71(73,74)75)39-53-43-60(68(6,7)8)44-54(64(53)84-34-16-2)40-58-48-62(70(12,13)14)46-56(38-52(63)42-59(41-51)67(3,4)5)66(58)86-36-20-18-26-80-30-32-82(50-80)28-22-24-72(76,77)78/h29-32,41-50H,15-28,33-40H2,1-14H3/q+2
InChIKeyIWVIDZVIKPRMBF-UHFFFAOYSA-N
MW1199.60 g/mol
LogP17.71
Rot. Bonds24

About 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium

1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium (PubChem CID 101366122) has the molecular formula C72H100F6N4O4+2 and a molecular weight of 1199.60 g/mol. Its IUPAC name is 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium.

Molecular Properties

Compound Name1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium
PubChem CID101366122
Molecular FormulaC72H100F6N4O4+2
Molecular Weight1199.60 g/mol
Exact Mass1198.76
IUPAC Name1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCCn1cc[n+](CCCC(F)(F)F)c1)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCCCn1cc[n+](CCCC(F)(F)F)c1)C2
InChIInChI=1S/C72H100F6N4O4/c1-15-33-83-63-51-37-55-45-61(69(9,10)11)47-57(65(55)85-35-19-17-25-79-29-31-81(49-79)27-21-23-71(73,74)75)39-53-43-60(68(6,7)8)44-54(64(53)84-34-16-2)40-58-48-62(70(12,13)14)46-56(38-52(63)42-59(41-51)67(3,4)5)66(58)86-36-20-18-26-80-30-32-82(50-80)28-22-24-72(76,77)78/h29-32,41-50H,15-28,33-40H2,1-14H3/q+2
InChIKeyIWVIDZVIKPRMBF-UHFFFAOYSA-N
XLogP17.71
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.60
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium?
The IUPAC name of 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium (CID 101366122) is 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium.
What is the SMILES notation for 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium?
The canonical SMILES for 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCCn1cc[n+](CCCC(F)(F)F)c1)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCCCn1cc[n+](CCCC(F)(F)F)c1)C2.
What is the InChIKey of 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium?
The InChIKey is IWVIDZVIKPRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H100F6N4O4/c1-15-33-83-63-51-37-55-45-61(69(9,10)11)47-57(65(55)85-35-19-17-25-79-29-31-81(49-79)27-21-23-71(73,74)75)39-53-43-60(68(6,7)8)44-54(64(53)84-34-16-2)40-58-48-62(70(12,13)14)46-56(38-52(63)42-59(41-51)67(3,4)5)66(58)86-36-20-18-26-80-30-32-82(50-80)28-22-24-72(76,77)78/h29-32,41-50H,15-28,33-40H2,1-14H3/q+2.
What are the key properties of 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium?
1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium has a molecular weight of 1199.60 g/mol, XLogP of 17.71, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5,11,17,23-tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-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]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium is sourced from PubChem (CID 101366122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).