1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride

C60H76Cl4N8O4 — CID 121199229

IUPAC1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride
SMILESCCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C60H76N8O4.4ClH/c1-9-21-69-57-49-25-45(37-65-17-13-61(5)41-65)26-50(57)34-52-28-47(39-67-19-15-63(7)43-67)30-54(59(52)71-23-11-3)36-56-32-48(40-68-20-16-64(8)44-68)31-55(60(56)72-24-12-4)35-53-29-46(38-66-18-14-62(6)42-66)27-51(33-49)58(53)70-22-10-2;;;;/h13-20,25-32,41-44H,9-12,21-24,33-40H2,1-8H3;4*1H/q+4;;;;/p-4
InChIKeyDCMPNZFWRUYLQZ-UHFFFAOYSA-J
MW1115.13 g/mol
LogP-3.77
Rot. Bonds20

About 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride

1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride (PubChem CID 121199229) has the molecular formula C60H76Cl4N8O4 and a molecular weight of 1115.13 g/mol. Its IUPAC name is 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride.

Molecular Properties

Compound Name1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride
PubChem CID121199229
Molecular FormulaC60H76Cl4N8O4
Molecular Weight1115.13 g/mol
Exact Mass1112.47
IUPAC Name1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride
SMILESCCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C60H76N8O4.4ClH/c1-9-21-69-57-49-25-45(37-65-17-13-61(5)41-65)26-50(57)34-52-28-47(39-67-19-15-63(7)43-67)30-54(59(52)71-23-11-3)36-56-32-48(40-68-20-16-64(8)44-68)31-55(60(56)72-24-12-4)35-53-29-46(38-66-18-14-62(6)42-66)27-51(33-49)58(53)70-22-10-2;;;;/h13-20,25-32,41-44H,9-12,21-24,33-40H2,1-8H3;4*1H/q+4;;;;/p-4
InChIKeyDCMPNZFWRUYLQZ-UHFFFAOYSA-J
XLogP-3.77
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001115.13
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride?
The IUPAC name of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride (CID 121199229) is 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride.
What is the SMILES notation for 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride?
The canonical SMILES for 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride is CCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride?
The InChIKey is DCMPNZFWRUYLQZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C60H76N8O4.4ClH/c1-9-21-69-57-49-25-45(37-65-17-13-61(5)41-65)26-50(57)34-52-28-47(39-67-19-15-63(7)43-67)30-54(59(52)71-23-11-3)36-56-32-48(40-68-20-16-64(8)44-68)31-55(60(56)72-24-12-4)35-53-29-46(38-66-18-14-62(6)42-66)27-51(33-49)58(53)70-22-10-2;;;;/h13-20,25-32,41-44H,9-12,21-24,33-40H2,1-8H3;4*1H/q+4;;;;/p-4.
What are the key properties of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride?
1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride has a molecular weight of 1115.13 g/mol, XLogP of -3.77, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]imidazol-1-ium tetrachloride is sourced from PubChem (CID 121199229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).