5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide

C39H64N4 — CID 89109877

IUPAC5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide
SMILES[H]/N=C(\N)CC(C)(C)CC(C)(C)c1ccc(CC(C)(C)CC(C)(C)Cc2ccc(C(C)(C)CC(C)(C)C/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C39H64N4/c1-34(2,21-28-13-17-30(18-14-28)38(9,10)26-36(5,6)23-32(40)41)25-35(3,4)22-29-15-19-31(20-16-29)39(11,12)27-37(7,8)24-33(42)43/h13-20H,21-27H2,1-12H3,(H3,40,41)(H3,42,43)
InChIKeyVNDZWSBLAIKEBZ-UHFFFAOYSA-N
MW588.97 g/mol
LogP9.95
Rot. Bonds16

About 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide

5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide (PubChem CID 89109877) has the molecular formula C39H64N4 and a molecular weight of 588.97 g/mol. Its IUPAC name is 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide.

Molecular Properties

Compound Name5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide
PubChem CID89109877
Molecular FormulaC39H64N4
Molecular Weight588.97 g/mol
Exact Mass588.51
IUPAC Name5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide
SMILES[H]/N=C(\N)CC(C)(C)CC(C)(C)c1ccc(CC(C)(C)CC(C)(C)Cc2ccc(C(C)(C)CC(C)(C)C/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C39H64N4/c1-34(2,21-28-13-17-30(18-14-28)38(9,10)26-36(5,6)23-32(40)41)25-35(3,4)22-29-15-19-31(20-16-29)39(11,12)27-37(7,8)24-33(42)43/h13-20H,21-27H2,1-12H3,(H3,40,41)(H3,42,43)
InChIKeyVNDZWSBLAIKEBZ-UHFFFAOYSA-N
XLogP9.95
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 59.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide?
The IUPAC name of 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide (CID 89109877) is 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide.
What is the SMILES notation for 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide?
The canonical SMILES for 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide is [H]/N=C(\N)CC(C)(C)CC(C)(C)c1ccc(CC(C)(C)CC(C)(C)Cc2ccc(C(C)(C)CC(C)(C)C/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide?
The InChIKey is VNDZWSBLAIKEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N4/c1-34(2,21-28-13-17-30(18-14-28)38(9,10)26-36(5,6)23-32(40)41)25-35(3,4)22-29-15-19-31(20-16-29)39(11,12)27-37(7,8)24-33(42)43/h13-20H,21-27H2,1-12H3,(H3,40,41)(H3,42,43).
What are the key properties of 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide?
5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide has a molecular weight of 588.97 g/mol, XLogP of 9.95, 16 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[4-(6-amino-6-imino-2,4,4-trimethylhexan-2-yl)phenyl]-2,2,4,4-tetramethylpentyl]phenyl]-3,3,5-trimethylhexanimidamide is sourced from PubChem (CID 89109877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).