[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium

C22H25N5OS+2 — CID 7223781

IUPAC[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
SMILESN#C[C@H]1C(=[NH2+])C(C#N)(C#N)[C@@H](c2cc(C[NH+]3CCOCC3)cs2)[C@@H]2CCCC=C12
InChIInChI=1S/C22H23N5OS/c23-10-18-16-3-1-2-4-17(16)20(22(13-24,14-25)21(18)26)19-9-15(12-29-19)11-27-5-7-28-8-6-27/h3,9,12,17-18,20,26H,1-2,4-8,11H2/p+2/t17-,18-,20-/m1/s1
InChIKeyCBXGIAXPMUJRLU-QWFCFKBJSA-P
MW407.54 g/mol
LogP0.36
Rot. Bonds3

About [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium

[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium (PubChem CID 7223781) has the molecular formula C22H25N5OS+2 and a molecular weight of 407.54 g/mol. Its IUPAC name is [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium.

Molecular Properties

Compound Name[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
PubChem CID7223781
Molecular FormulaC22H25N5OS+2
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
SMILESN#C[C@H]1C(=[NH2+])C(C#N)(C#N)[C@@H](c2cc(C[NH+]3CCOCC3)cs2)[C@@H]2CCCC=C12
InChIInChI=1S/C22H23N5OS/c23-10-18-16-3-1-2-4-17(16)20(22(13-24,14-25)21(18)26)19-9-15(12-29-19)11-27-5-7-28-8-6-27/h3,9,12,17-18,20,26H,1-2,4-8,11H2/p+2/t17-,18-,20-/m1/s1
InChIKeyCBXGIAXPMUJRLU-QWFCFKBJSA-P
XLogP0.36
TPSA110.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The IUPAC name of [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium (CID 7223781) is [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium.
What is the SMILES notation for [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The canonical SMILES for [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium is N#C[C@H]1C(=[NH2+])C(C#N)(C#N)[C@@H](c2cc(C[NH+]3CCOCC3)cs2)[C@@H]2CCCC=C12.
What is the InChIKey of [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The InChIKey is CBXGIAXPMUJRLU-QWFCFKBJSA-P. The full InChI is InChI=1S/C22H23N5OS/c23-10-18-16-3-1-2-4-17(16)20(22(13-24,14-25)21(18)26)19-9-15(12-29-19)11-27-5-7-28-8-6-27/h3,9,12,17-18,20,26H,1-2,4-8,11H2/p+2/t17-,18-,20-/m1/s1.
What are the key properties of [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium has a molecular weight of 407.54 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium is sourced from PubChem (CID 7223781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).