1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

C27H37N4O4+ — CID 88925748

IUPAC1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1[N+]1(c2c(C(C)C)cc([N+](=O)[O-])cc2C(C)C)C=NCC1
InChIInChI=1S/C27H37N4O4/c1-16(2)22-11-20(29(32)33)12-23(17(3)4)26(22)31(10-9-28-15-31)27-24(18(5)6)13-21(30(34)35)14-25(27)19(7)8/h11-19H,9-10H2,1-8H3/q+1
InChIKeyMISYMMGFDUGTOX-UHFFFAOYSA-N
MW481.62 g/mol
LogP7.68
Rot. Bonds8

About 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (PubChem CID 88925748) has the molecular formula C27H37N4O4+ and a molecular weight of 481.62 g/mol. Its IUPAC name is 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
PubChem CID88925748
Molecular FormulaC27H37N4O4+
Molecular Weight481.62 g/mol
Exact Mass481.28
IUPAC Name1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1[N+]1(c2c(C(C)C)cc([N+](=O)[O-])cc2C(C)C)C=NCC1
InChIInChI=1S/C27H37N4O4/c1-16(2)22-11-20(29(32)33)12-23(17(3)4)26(22)31(10-9-28-15-31)27-24(18(5)6)13-21(30(34)35)14-25(27)19(7)8/h11-19H,9-10H2,1-8H3/q+1
InChIKeyMISYMMGFDUGTOX-UHFFFAOYSA-N
XLogP7.68
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (CID 88925748) is 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium is CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1[N+]1(c2c(C(C)C)cc([N+](=O)[O-])cc2C(C)C)C=NCC1.
What is the InChIKey of 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is MISYMMGFDUGTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N4O4/c1-16(2)22-11-20(29(32)33)12-23(17(3)4)26(22)31(10-9-28-15-31)27-24(18(5)6)13-21(30(34)35)14-25(27)19(7)8/h11-19H,9-10H2,1-8H3/q+1.
What are the key properties of 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 481.62 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 88925748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).