(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine

C28H35N — CID 155526845

IUPAC(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](N)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H35N/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20,29H2,1H3/t25-,26-,28-/m0/s1
InChIKeyKBZKIMOXGGMQPU-NSVAZKTRSA-N
MW385.60 g/mol
LogP7.25
Rot. Bonds8

About (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine

(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine (PubChem CID 155526845) has the molecular formula C28H35N and a molecular weight of 385.60 g/mol. Its IUPAC name is (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine.

Molecular Properties

Compound Name(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
PubChem CID155526845
Molecular FormulaC28H35N
Molecular Weight385.60 g/mol
Exact Mass385.28
IUPAC Name(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](N)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H35N/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20,29H2,1H3/t25-,26-,28-/m0/s1
InChIKeyKBZKIMOXGGMQPU-NSVAZKTRSA-N
XLogP7.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine?
The IUPAC name of (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine (CID 155526845) is (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine.
What is the SMILES notation for (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine?
The canonical SMILES for (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine is C=C(c1ccccc1)[C@@]12CC[C@H](N)[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine?
The InChIKey is KBZKIMOXGGMQPU-NSVAZKTRSA-N. The full InChI is InChI=1S/C28H35N/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20,29H2,1H3/t25-,26-,28-/m0/s1.
What are the key properties of (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine?
(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine has a molecular weight of 385.60 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine is sourced from PubChem (CID 155526845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).