3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane

C38H54N4O5 — CID 91053876

IUPAC3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCN1CC2C(C1)C2(CCOCCC1(c2cccc([N+](=O)[O-])c2)C2CN(CCCCCC)CC21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C38H54N4O5/c1-3-5-7-9-19-39-25-33-34(26-39)37(33,29-13-11-15-31(23-29)41(43)44)17-21-47-22-18-38(30-14-12-16-32(24-30)42(45)46)35-27-40(28-36(35)38)20-10-8-6-4-2/h11-16,23-24,33-36H,3-10,17-22,25-28H2,1-2H3
InChIKeyBBKWUVGXSVFTHC-UHFFFAOYSA-N
MW646.87 g/mol
LogP7.76
Rot. Bonds20

About 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane

3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 91053876) has the molecular formula C38H54N4O5 and a molecular weight of 646.87 g/mol. Its IUPAC name is 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID91053876
Molecular FormulaC38H54N4O5
Molecular Weight646.87 g/mol
Exact Mass646.41
IUPAC Name3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCN1CC2C(C1)C2(CCOCCC1(c2cccc([N+](=O)[O-])c2)C2CN(CCCCCC)CC21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C38H54N4O5/c1-3-5-7-9-19-39-25-33-34(26-39)37(33,29-13-11-15-31(23-29)41(43)44)17-21-47-22-18-38(30-14-12-16-32(24-30)42(45)46)35-27-40(28-36(35)38)20-10-8-6-4-2/h11-16,23-24,33-36H,3-10,17-22,25-28H2,1-2H3
InChIKeyBBKWUVGXSVFTHC-UHFFFAOYSA-N
XLogP7.76
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane (CID 91053876) is 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane is CCCCCCN1CC2C(C1)C2(CCOCCC1(c2cccc([N+](=O)[O-])c2)C2CN(CCCCCC)CC21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is BBKWUVGXSVFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O5/c1-3-5-7-9-19-39-25-33-34(26-39)37(33,29-13-11-15-31(23-29)41(43)44)17-21-47-22-18-38(30-14-12-16-32(24-30)42(45)46)35-27-40(28-36(35)38)20-10-8-6-4-2/h11-16,23-24,33-36H,3-10,17-22,25-28H2,1-2H3.
What are the key properties of 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 646.87 g/mol, XLogP of 7.76, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 91053876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).