ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride

C38H37ClN2O3 — CID 46212691

IUPACethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride
SMILESCCOC(=O)c1cccc2cccc(-c3c4ccc(=[N+]5C6CCC5CC6)cc-4oc4cc(N5C6CCC5CC6)ccc34)c12.[Cl-]
InChIInChI=1S/C38H37N2O3.ClH/c1-2-42-38(41)33-8-4-6-23-5-3-7-32(36(23)33)37-30-19-17-28(39-24-9-10-25(39)12-11-24)21-34(30)43-35-22-29(18-20-31(35)37)40-26-13-14-27(40)16-15-26;/h3-8,17-22,24-27H,2,9-16H2,1H3;1H/q+1;/p-1
InChIKeySQJIXIVJQSZASV-UHFFFAOYSA-M
MW605.18 g/mol
LogP4.77
Rot. Bonds4

About ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride

ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride (PubChem CID 46212691) has the molecular formula C38H37ClN2O3 and a molecular weight of 605.18 g/mol. Its IUPAC name is ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride
PubChem CID46212691
Molecular FormulaC38H37ClN2O3
Molecular Weight605.18 g/mol
Exact Mass604.25
IUPAC Nameethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride
SMILESCCOC(=O)c1cccc2cccc(-c3c4ccc(=[N+]5C6CCC5CC6)cc-4oc4cc(N5C6CCC5CC6)ccc34)c12.[Cl-]
InChIInChI=1S/C38H37N2O3.ClH/c1-2-42-38(41)33-8-4-6-23-5-3-7-32(36(23)33)37-30-19-17-28(39-24-9-10-25(39)12-11-24)21-34(30)43-35-22-29(18-20-31(35)37)40-26-13-14-27(40)16-15-26;/h3-8,17-22,24-27H,2,9-16H2,1H3;1H/q+1;/p-1
InChIKeySQJIXIVJQSZASV-UHFFFAOYSA-M
XLogP4.77
TPSA45.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.18
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride with MolForge

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Related Compounds

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CID 46212622
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2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
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CID 91276684
2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
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2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
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1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
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ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)xanthen-9-yl]benzoate
CID 151007000
2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate
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butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride?
The IUPAC name of ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride (CID 46212691) is ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride.
What is the SMILES notation for ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride?
The canonical SMILES for ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride is CCOC(=O)c1cccc2cccc(-c3c4ccc(=[N+]5C6CCC5CC6)cc-4oc4cc(N5C6CCC5CC6)ccc34)c12.[Cl-].
What is the InChIKey of ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride?
The InChIKey is SQJIXIVJQSZASV-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H37N2O3.ClH/c1-2-42-38(41)33-8-4-6-23-5-3-7-32(36(23)33)37-30-19-17-28(39-24-9-10-25(39)12-11-24)21-34(30)43-35-22-29(18-20-31(35)37)40-26-13-14-27(40)16-15-26;/h3-8,17-22,24-27H,2,9-16H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride?
ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride has a molecular weight of 605.18 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(7-azoniabicyclo[2.2.1]heptan-7-ylidene)xanthen-9-yl]naphthalene-1-carboxylate chloride is sourced from PubChem (CID 46212691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).