(Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine

C39H77N3O — CID 164540586

IUPAC(Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine
SMILESC=C(CCCCCC(C)C)NCCCC(C)(C)CC(C)(C)C/C(N)=C/NCCCC(C)(C)COC(C)(C)CC(=C)C(C)C
InChIInChI=1S/C39H77N3O/c1-31(2)20-16-15-17-21-34(6)42-25-19-22-36(7,8)29-38(11,12)27-35(40)28-41-24-18-23-37(9,10)30-43-39(13,14)26-33(5)32(3)4/h28,31-32,41-42H,5-6,15-27,29-30,40H2,1-4,7-14H3/b35-28-
InChIKeySHQJSPIWVKQFNJ-NUDFZHEQSA-N
MW604.07 g/mol
LogP10.90
Rot. Bonds26

About (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine

(Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine (PubChem CID 164540586) has the molecular formula C39H77N3O and a molecular weight of 604.07 g/mol. Its IUPAC name is (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine.

Molecular Properties

Compound Name(Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine
PubChem CID164540586
Molecular FormulaC39H77N3O
Molecular Weight604.07 g/mol
Exact Mass603.61
IUPAC Name(Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine
SMILESC=C(CCCCCC(C)C)NCCCC(C)(C)CC(C)(C)C/C(N)=C/NCCCC(C)(C)COC(C)(C)CC(=C)C(C)C
InChIInChI=1S/C39H77N3O/c1-31(2)20-16-15-17-21-34(6)42-25-19-22-36(7,8)29-38(11,12)27-35(40)28-41-24-18-23-37(9,10)30-43-39(13,14)26-33(5)32(3)4/h28,31-32,41-42H,5-6,15-27,29-30,40H2,1-4,7-14H3/b35-28-
InChIKeySHQJSPIWVKQFNJ-NUDFZHEQSA-N
XLogP10.90
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 510.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine?
The IUPAC name of (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine (CID 164540586) is (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine.
What is the SMILES notation for (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine?
The canonical SMILES for (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine is C=C(CCCCCC(C)C)NCCCC(C)(C)CC(C)(C)C/C(N)=C/NCCCC(C)(C)COC(C)(C)CC(=C)C(C)C.
What is the InChIKey of (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine?
The InChIKey is SHQJSPIWVKQFNJ-NUDFZHEQSA-N. The full InChI is InChI=1S/C39H77N3O/c1-31(2)20-16-15-17-21-34(6)42-25-19-22-36(7,8)29-38(11,12)27-35(40)28-41-24-18-23-37(9,10)30-43-39(13,14)26-33(5)32(3)4/h28,31-32,41-42H,5-6,15-27,29-30,40H2,1-4,7-14H3/b35-28-.
What are the key properties of (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine?
(Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine has a molecular weight of 604.07 g/mol, XLogP of 10.90, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[5-(2,5-dimethyl-4-methylidenehexan-2-yl)oxy-4,4-dimethylpentyl]-4,4,6,6-tetramethyl-9-N-(8-methylnon-1-en-2-yl)non-1-ene-1,2,9-triamine is sourced from PubChem (CID 164540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).