(1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine

C22H36N2 — CID 132559429

IUPAC(1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine
SMILESN[C@@H]1C[C@@H]2CCCC[C@H]2[C@@H]1/C=C/C=C\[C@H]1[C@@H]2CCCC[C@H]2C[C@@H]1N
InChIInChI=1S/C22H36N2/c23-21-13-15-7-1-3-9-17(15)19(21)11-5-6-12-20-18-10-4-2-8-16(18)14-22(20)24/h5-6,11-12,15-22H,1-4,7-10,13-14,23-24H2/b11-5-,12-6+/t15-,16-,17+,18+,19-,20-,21-,22+/m0/s1
InChIKeyUHRBQJCDCXMZHK-CNQZVSGOSA-N
MW328.54 g/mol
LogP4.41
Rot. Bonds3

About (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine

(1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine (PubChem CID 132559429) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine.

Molecular Properties

Compound Name(1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine
PubChem CID132559429
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name(1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine
SMILESN[C@@H]1C[C@@H]2CCCC[C@H]2[C@@H]1/C=C/C=C\[C@H]1[C@@H]2CCCC[C@H]2C[C@@H]1N
InChIInChI=1S/C22H36N2/c23-21-13-15-7-1-3-9-17(15)19(21)11-5-6-12-20-18-10-4-2-8-16(18)14-22(20)24/h5-6,11-12,15-22H,1-4,7-10,13-14,23-24H2/b11-5-,12-6+/t15-,16-,17+,18+,19-,20-,21-,22+/m0/s1
InChIKeyUHRBQJCDCXMZHK-CNQZVSGOSA-N
XLogP4.41
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
The IUPAC name of (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine (CID 132559429) is (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine.
What is the SMILES notation for (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
The canonical SMILES for (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine is N[C@@H]1C[C@@H]2CCCC[C@H]2[C@@H]1/C=C/C=C\[C@H]1[C@@H]2CCCC[C@H]2C[C@@H]1N.
What is the InChIKey of (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
The InChIKey is UHRBQJCDCXMZHK-CNQZVSGOSA-N. The full InChI is InChI=1S/C22H36N2/c23-21-13-15-7-1-3-9-17(15)19(21)11-5-6-12-20-18-10-4-2-8-16(18)14-22(20)24/h5-6,11-12,15-22H,1-4,7-10,13-14,23-24H2/b11-5-,12-6+/t15-,16-,17+,18+,19-,20-,21-,22+/m0/s1.
What are the key properties of (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine?
(1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine has a molecular weight of 328.54 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2R,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine is sourced from PubChem (CID 132559429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).