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

C23H41N7 — CID 122232053

IUPAC1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine
SMILES[H]N=C(N=c1n(C(C)C)c(C)c(C)n1C(C)C)N=c1n(C(C)C)c(C)c(C)n1C(C)C
InChIInChI=1S/C23H41N7/c1-13(2)27-17(9)18(10)28(14(3)4)22(27)25-21(24)26-23-29(15(5)6)19(11)20(12)30(23)16(7)8/h13-16,24H,1-12H3
InChIKeyJDOBENZNVWYFOK-UHFFFAOYSA-N
MW415.63 g/mol
LogP4.89
Rot. Bonds4

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

1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine (PubChem CID 122232053) has the molecular formula C23H41N7 and a molecular weight of 415.63 g/mol. Its IUPAC name is 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine.

Molecular Properties

Compound Name1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine
PubChem CID122232053
Molecular FormulaC23H41N7
Molecular Weight415.63 g/mol
Exact Mass415.34
IUPAC Name1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine
SMILES[H]N=C(N=c1n(C(C)C)c(C)c(C)n1C(C)C)N=c1n(C(C)C)c(C)c(C)n1C(C)C
InChIInChI=1S/C23H41N7/c1-13(2)27-17(9)18(10)28(14(3)4)22(27)25-21(24)26-23-29(15(5)6)19(11)20(12)30(23)16(7)8/h13-16,24H,1-12H3
InChIKeyJDOBENZNVWYFOK-UHFFFAOYSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
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]guanidine?
The IUPAC name of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine (CID 122232053) is 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine.
What is the SMILES notation for 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine?
The canonical SMILES for 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine is [H]N=C(N=c1n(C(C)C)c(C)c(C)n1C(C)C)N=c1n(C(C)C)c(C)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]guanidine?
The InChIKey is JDOBENZNVWYFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7/c1-13(2)27-17(9)18(10)28(14(3)4)22(27)25-21(24)26-23-29(15(5)6)19(11)20(12)30(23)16(7)8/h13-16,24H,1-12H3.
What are the key properties of 1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine?
1,3-bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine has a molecular weight of 415.63 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 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]guanidine is sourced from PubChem (CID 122232053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).