1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine

C28H51N7 — CID 122232057

IUPAC1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine
SMILESCc1c(C)n(C(C)C)c(=NC(=NCC(C)(C)C)N=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C
InChIInChI=1S/C28H51N7/c1-17(2)32-21(9)22(10)33(18(3)4)26(32)30-25(29-16-28(13,14)15)31-27-34(19(5)6)23(11)24(12)35(27)20(7)8/h17-20H,16H2,1-15H3
InChIKeyGXJFUEDGMKPIRP-UHFFFAOYSA-N
MW485.77 g/mol
LogP6.35
Rot. Bonds5

About 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine

1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine (PubChem CID 122232057) has the molecular formula C28H51N7 and a molecular weight of 485.77 g/mol. Its IUPAC name is 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine.

Molecular Properties

Compound Name1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine
PubChem CID122232057
Molecular FormulaC28H51N7
Molecular Weight485.77 g/mol
Exact Mass485.42
IUPAC Name1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine
SMILESCc1c(C)n(C(C)C)c(=NC(=NCC(C)(C)C)N=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C
InChIInChI=1S/C28H51N7/c1-17(2)32-21(9)22(10)33(18(3)4)26(32)30-25(29-16-28(13,14)15)31-27-34(19(5)6)23(11)24(12)35(27)20(7)8/h17-20H,16H2,1-15H3
InChIKeyGXJFUEDGMKPIRP-UHFFFAOYSA-N
XLogP6.35
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.77
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine?
The IUPAC name of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine (CID 122232057) is 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine.
What is the SMILES notation for 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine?
The canonical SMILES for 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine is Cc1c(C)n(C(C)C)c(=NC(=NCC(C)(C)C)N=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C.
What is the InChIKey of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine?
The InChIKey is GXJFUEDGMKPIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N7/c1-17(2)32-21(9)22(10)33(18(3)4)26(32)30-25(29-16-28(13,14)15)31-27-34(19(5)6)23(11)24(12)35(27)20(7)8/h17-20H,16H2,1-15H3.
What are the key properties of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine?
1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine has a molecular weight of 485.77 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine is sourced from PubChem (CID 122232057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).