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

C26H47N7 — CID 122232055

IUPAC1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine
SMILESCc1c(C)n(C(C)C)c(=NC(=NC(C)C)N=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C
InChIInChI=1S/C26H47N7/c1-15(2)27-24(28-25-30(16(3)4)20(11)21(12)31(25)17(5)6)29-26-32(18(7)8)22(13)23(14)33(26)19(9)10/h15-19H,1-14H3
InChIKeyNXAAAVZUGIRTJP-UHFFFAOYSA-N
MW457.71 g/mol
LogP5.72
Rot. Bonds5

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

1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine (PubChem CID 122232055) has the molecular formula C26H47N7 and a molecular weight of 457.71 g/mol. Its IUPAC name is 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine
PubChem CID122232055
Molecular FormulaC26H47N7
Molecular Weight457.71 g/mol
Exact Mass457.39
IUPAC Name1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine
SMILESCc1c(C)n(C(C)C)c(=NC(=NC(C)C)N=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C
InChIInChI=1S/C26H47N7/c1-15(2)27-24(28-25-30(16(3)4)20(11)21(12)31(25)17(5)6)29-26-32(18(7)8)22(13)23(14)33(26)19(9)10/h15-19H,1-14H3
InChIKeyNXAAAVZUGIRTJP-UHFFFAOYSA-N
XLogP5.72
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 55.72
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-propan-2-ylguanidine?
The IUPAC name of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine (CID 122232055) is 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine is Cc1c(C)n(C(C)C)c(=NC(=NC(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-propan-2-ylguanidine?
The InChIKey is NXAAAVZUGIRTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7/c1-15(2)27-24(28-25-30(16(3)4)20(11)21(12)31(25)17(5)6)29-26-32(18(7)8)22(13)23(14)33(26)19(9)10/h15-19H,1-14H3.
What are the key properties of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine?
1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine has a molecular weight of 457.71 g/mol, XLogP of 5.72, 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-propan-2-ylguanidine is sourced from PubChem (CID 122232055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).