(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C17H27N4O2+ — CID 8608878

IUPAC(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCC1(CCCC)[C@]2(C#N)C(OC)(OC)[NH+]=C(N)[C@]12C#N
InChIInChI=1S/C17H26N4O2/c1-5-7-9-14(10-8-6-2)15(11-18)13(20)21-17(22-3,23-4)16(14,15)12-19/h5-10H2,1-4H3,(H2,20,21)/p+1/t15-,16+/m1/s1
InChIKeyKAQVGXGQZYHICL-CVEARBPZSA-O
MW319.43 g/mol
LogP0.78
Rot. Bonds8

About (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8608878) has the molecular formula C17H27N4O2+ and a molecular weight of 319.43 g/mol. Its IUPAC name is (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8608878
Molecular FormulaC17H27N4O2+
Molecular Weight319.43 g/mol
Exact Mass319.21
IUPAC Name(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCC1(CCCC)[C@]2(C#N)C(OC)(OC)[NH+]=C(N)[C@]12C#N
InChIInChI=1S/C17H26N4O2/c1-5-7-9-14(10-8-6-2)15(11-18)13(20)21-17(22-3,23-4)16(14,15)12-19/h5-10H2,1-4H3,(H2,20,21)/p+1/t15-,16+/m1/s1
InChIKeyKAQVGXGQZYHICL-CVEARBPZSA-O
XLogP0.78
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 8608878) is (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCC1(CCCC)[C@]2(C#N)C(OC)(OC)[NH+]=C(N)[C@]12C#N.
What is the InChIKey of (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is KAQVGXGQZYHICL-CVEARBPZSA-O. The full InChI is InChI=1S/C17H26N4O2/c1-5-7-9-14(10-8-6-2)15(11-18)13(20)21-17(22-3,23-4)16(14,15)12-19/h5-10H2,1-4H3,(H2,20,21)/p+1/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 319.43 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8608878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).