4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide

C24H44N6 — CID 174352546

IUPAC4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide
SMILES[H]/N=C(\C=CC(N)=C(NC)C(C)=CN)N(C)CC1CC12CCN(CCC(C)(C)C)CC2
InChIInChI=1S/C24H44N6/c1-18(16-25)22(28-5)20(26)7-8-21(27)29(6)17-19-15-24(19)10-13-30(14-11-24)12-9-23(2,3)4/h7-8,16,19,27-28H,9-15,17,25-26H2,1-6H3/b8-7?,18-16?,22-20?,27-21+
InChIKeyZMOZEDINLBJZTK-IZYUGJMISA-N
MW416.66 g/mol
LogP3.24
Rot. Bonds8

About 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide

4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide (PubChem CID 174352546) has the molecular formula C24H44N6 and a molecular weight of 416.66 g/mol. Its IUPAC name is 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide.

Molecular Properties

Compound Name4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide
PubChem CID174352546
Molecular FormulaC24H44N6
Molecular Weight416.66 g/mol
Exact Mass416.36
IUPAC Name4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide
SMILES[H]/N=C(\C=CC(N)=C(NC)C(C)=CN)N(C)CC1CC12CCN(CCC(C)(C)C)CC2
InChIInChI=1S/C24H44N6/c1-18(16-25)22(28-5)20(26)7-8-21(27)29(6)17-19-15-24(19)10-13-30(14-11-24)12-9-23(2,3)4/h7-8,16,19,27-28H,9-15,17,25-26H2,1-6H3/b8-7?,18-16?,22-20?,27-21+
InChIKeyZMOZEDINLBJZTK-IZYUGJMISA-N
XLogP3.24
TPSA94.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide?
The IUPAC name of 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide (CID 174352546) is 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide.
What is the SMILES notation for 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide?
The canonical SMILES for 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide is [H]/N=C(\C=CC(N)=C(NC)C(C)=CN)N(C)CC1CC12CCN(CCC(C)(C)C)CC2.
What is the InChIKey of 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide?
The InChIKey is ZMOZEDINLBJZTK-IZYUGJMISA-N. The full InChI is InChI=1S/C24H44N6/c1-18(16-25)22(28-5)20(26)7-8-21(27)29(6)17-19-15-24(19)10-13-30(14-11-24)12-9-23(2,3)4/h7-8,16,19,27-28H,9-15,17,25-26H2,1-6H3/b8-7?,18-16?,22-20?,27-21+.
What are the key properties of 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide?
4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide has a molecular weight of 416.66 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diamino-N-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]-N,6-dimethyl-5-(methylamino)hepta-2,4,6-trienimidamide is sourced from PubChem (CID 174352546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).