1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride

C37H53Cl3N6 — CID 139195113

IUPAC1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride
SMILESCC1(C)c2c[nH]c(c2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.CCCCn1cc[n+](C)c1.ClCCl.[Cl-]
InChIInChI=1S/C28H36N4.C8H15N2.CH2Cl2.ClH/c1-25(2)17-15-24(29-16-17)28(7,8)23-14-13-22(32-23)27(5,6)21-12-11-20(31-21)26(3,4)19-10-9-18(25)30-19;1-3-4-5-10-7-6-9(2)8-10;2-1-3;/h9-16,29-32H,1-8H3;6-8H,3-5H2,1-2H3;1H2;1H/q;+1;;/p-1
InChIKeyIXDNTRMDZSTUON-UHFFFAOYSA-M
MW688.23 g/mol
LogP6.15
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride

1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride (PubChem CID 139195113) has the molecular formula C37H53Cl3N6 and a molecular weight of 688.23 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride
PubChem CID139195113
Molecular FormulaC37H53Cl3N6
Molecular Weight688.23 g/mol
Exact Mass686.34
IUPAC Name1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride
SMILESCC1(C)c2c[nH]c(c2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.CCCCn1cc[n+](C)c1.ClCCl.[Cl-]
InChIInChI=1S/C28H36N4.C8H15N2.CH2Cl2.ClH/c1-25(2)17-15-24(29-16-17)28(7,8)23-14-13-22(32-23)27(5,6)21-12-11-20(31-21)26(3,4)19-10-9-18(25)30-19;1-3-4-5-10-7-6-9(2)8-10;2-1-3;/h9-16,29-32H,1-8H3;6-8H,3-5H2,1-2H3;1H2;1H/q;+1;;/p-1
InChIKeyIXDNTRMDZSTUON-UHFFFAOYSA-M
XLogP6.15
TPSA71.97 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.23
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride with MolForge

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Related Compounds

2-butyl-3'-[3-(1H-imidazol-1-yl)propyl]-5'-phenyl-1H,3'H-4,4'-biimidazole
CID 50955141
5,10,15,20-Tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 90713413
5,10-bis(1H-imidazol-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 91447595
Bis(imidazolyl)porphyrin
CID 129655504
Tetra-imidazolyl porphyrin
CID 135536062
5,10,15,20-Tetrakis(4-(1H-imidazol-1-yl)phenyl)porphyrin
CID 136881080
3'-ethyl-3-[2-(1H-imidazol-4-yl)ethyl]-5-phenyl-3H,3'H-4,4'-biimidazole
CID 50977981
2-(2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine
CID 50980515
5,15-Bis(4-fluorophenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 90736669
5,15-Bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin
CID 91057634
5-Methyl-10,20-bis(1-methylimidazol-2-yl)-15-(trifluoromethyl)-21,22,23,24-tetrahydroporphyrin
CID 123662207
5,10,15,20-Tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin
CID 135415944

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride (CID 139195113) is 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride is CC1(C)c2c[nH]c(c2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.CCCCn1cc[n+](C)c1.ClCCl.[Cl-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride?
The InChIKey is IXDNTRMDZSTUON-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36N4.C8H15N2.CH2Cl2.ClH/c1-25(2)17-15-24(29-16-17)28(7,8)23-14-13-22(32-23)27(5,6)21-12-11-20(31-21)26(3,4)19-10-9-18(25)30-19;1-3-4-5-10-7-6-9(2)8-10;2-1-3;/h9-16,29-32H,1-8H3;6-8H,3-5H2,1-2H3;1H2;1H/q;+1;;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride?
1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride has a molecular weight of 688.23 g/mol, XLogP of 6.15, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride is sourced from PubChem (CID 139195113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).