(E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine

C27H54N2 — CID 71068381

IUPAC(E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine
SMILESCCCCCCCCCCCCCC(N)/C(C)=C/CCC(C)CCN1CCCC1
InChIInChI=1S/C27H54N2/c1-4-5-6-7-8-9-10-11-12-13-14-20-27(28)26(3)19-17-18-25(2)21-24-29-22-15-16-23-29/h19,25,27H,4-18,20-24,28H2,1-3H3/b26-19+
InChIKeyJLZPDZJNQNHCHT-LGUFXXKBSA-N
MW406.74 g/mol
LogP7.86
Rot. Bonds19

About (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine

(E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine (PubChem CID 71068381) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine.

Molecular Properties

Compound Name(E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine
PubChem CID71068381
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC Name(E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine
SMILESCCCCCCCCCCCCCC(N)/C(C)=C/CCC(C)CCN1CCCC1
InChIInChI=1S/C27H54N2/c1-4-5-6-7-8-9-10-11-12-13-14-20-27(28)26(3)19-17-18-25(2)21-24-29-22-15-16-23-29/h19,25,27H,4-18,20-24,28H2,1-3H3/b26-19+
InChIKeyJLZPDZJNQNHCHT-LGUFXXKBSA-N
XLogP7.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine?
The IUPAC name of (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine (CID 71068381) is (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine.
What is the SMILES notation for (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine?
The canonical SMILES for (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine is CCCCCCCCCCCCCC(N)/C(C)=C/CCC(C)CCN1CCCC1.
What is the InChIKey of (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine?
The InChIKey is JLZPDZJNQNHCHT-LGUFXXKBSA-N. The full InChI is InChI=1S/C27H54N2/c1-4-5-6-7-8-9-10-11-12-13-14-20-27(28)26(3)19-17-18-25(2)21-24-29-22-15-16-23-29/h19,25,27H,4-18,20-24,28H2,1-3H3/b26-19+.
What are the key properties of (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine?
(E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine has a molecular weight of 406.74 g/mol, XLogP of 7.86, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,7-dimethyl-1-pyrrolidin-1-ylhenicos-6-en-8-amine is sourced from PubChem (CID 71068381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).